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Chemical ID: 7102398

Chemical ID:

7102398

Name [?]:

1-(1-adamantyl)-N-[(3-ethoxyphenyl)methyl]ethanamine

SMILES [?]:

CCOc1cccc(c1)CNC(C)C23CC4CC(C2)CC(C4)C3

InChi [?]:

InChI=1/C21H31NO/c1-3-23-20-6-4-5-16(10-20)14-22-15(2)21-11-17-7-18(12-21)9-19(8-17)13-21/h4-6,10,15,17-19,22H,3,7-9,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,6,7,5,17,20,22,9,19,15,23,10,12,8,18,16,21,4,14,11,3/E:(7,8,9)(11,12,13)(17,18,19)/rA:23cCCOCCCCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₁NO
All Atoms:	54
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7583
Area:	520.866
Solvation:	-2.26335
Coulombic:	-18.6884

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.477
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.02
LogP (Chemaxon):	4.46

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