2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile

C14H19N3O — CID 79458944

IUPAC2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCC(N)C2)c1
InChIInChI=1S/C14H19N3O/c15-7-8-18-14-6-2-5-13(10-14)17-12-4-1-3-11(16)9-12/h2,5-6,10-12,17H,1,3-4,8-9,16H2
InChIKeyIPHXLRUTVHLLJE-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.27
Rot. Bonds4

About 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile

2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile (PubChem CID 79458944) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
PubChem CID79458944
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NC2CCCC(N)C2)c1
InChIInChI=1S/C14H19N3O/c15-7-8-18-14-6-2-5-13(10-14)17-12-4-1-3-11(16)9-12/h2,5-6,10-12,17H,1,3-4,8-9,16H2
InChIKeyIPHXLRUTVHLLJE-UHFFFAOYSA-N
XLogP2.27
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
1-N-(3-propoxyphenyl)cyclohexane-1,3-diamine
CID 79458462
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
3-amino-N-[3-(cyanomethoxy)phenyl]cyclohexane-1-carboxamide
CID 63044296
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
CID 65081691
1-N-(3-methylphenyl)cyclohexane-1,3-diamine
CID 79458335
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
2-[3-(piperidin-3-ylmethylamino)phenoxy]acetonitrile
CID 80554089
2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
N-[3-(cyanomethoxy)phenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79776862

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile (CID 79458944) is 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile is N#CCOc1cccc(NC2CCCC(N)C2)c1.
What is the InChIKey of 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile?
The InChIKey is IPHXLRUTVHLLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-7-8-18-14-6-2-5-13(10-14)17-12-4-1-3-11(16)9-12/h2,5-6,10-12,17H,1,3-4,8-9,16H2.
What are the key properties of 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile?
2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 79458944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).