ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6853167

Chemical ID:

6853167

Name [?]:

2-cyclohexyl-1H-isoquinolin-3-amine

SMILES [?]:

c1ccc2c(c1)CN(C(=C2)N)C3CCCCC3

InChi [?]:

InChI=1/C15H20N2/c16-15-10-12-6-4-5-7-13(12)11-17(15)14-8-2-1-3-9-14/h4-7,10,14H,1-3,8-9,11,16H2

InChi Info:

AuxInfo=1/0/N:15,14,16,2,1,3,6,13,17,10,7,4,5,12,9,11,8/E:(2,3)(8,9)/rA:17cCCCCCCCNCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4d9;s9;s8;s12;s13;s14;s15;s12s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₀N₂
All Atoms:	37
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.92805
Area:	407.004
Solvation:	-1.24704
Coulombic:	-24.7044

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	228.333
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.01
LogP (Chemaxon):	3.3

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

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Chemical Mix	Source	External ID	Descriptor	Value