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Chemical ID: 7107414

CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc5c(c4)OCO5)C

Chemical ID:

7107414

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-3,5-dimethyl-adamantan-1-amine

SMILES [?]:

CC12CC3CC(C1)(CC(C3)(C2)NCc4ccc5c(c4)OCO5)C

InChi [?]:

InChI=1/C20H27NO2/c1-18-6-15-7-19(2,10-18)12-20(8-15,11-18)21-9-14-3-4-16-17(5-14)23-13-22-16/h3-5,15,21H,6-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,15,16,19,3,5,10,13,7,11,8,21,14,4,17,18,2,6,9,12,22,20/E:(1,2)(6,7)(11,12)(18,19)/rA:23cCCCCCCCCCCCNCCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇NO₂
All Atoms:	50
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	9.75829
Area:	491.297
Solvation:	-2.52414
Coulombic:	-27.0597

Bond Count [?]

All:	27
Single:	24
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	313.434
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.38
LogP (Chemaxon):	3.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value