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Chemical ID: 4182316

Chemical ID:

4182316

Name [?]:

N-[(2,5-dimethoxyphenyl)methyl]adamantan-2-amine

SMILES [?]:

COc1ccc(c(c1)CNC2C3CC4CC(C3)CC2C4)OC

InChi [?]:

InChI=1/C19H27NO2/c1-21-17-3-4-18(22-2)16(10-17)11-20-19-14-6-12-5-13(8-14)9-15(19)7-12/h3-4,10,12-15,19-20H,5-9,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,4,5,15,13,20,17,18,8,9,14,16,12,19,7,3,6,11,10,2,21/E:(6,7,8,9)(12,13)(14,15)/rA:22nCOCCCCCCCNCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s11s18;s14s19;s6;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.75139
Area:	488.462
Solvation:	-3.46016
Coulombic:	-24.2546

Bond Count [?]

All:	25
Single:	22
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	301.423
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.12
LogP (Chemaxon):	3.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value