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

C15H20N2O — CID 43721143

IUPAC2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCC1CCCC(Nc2cccc(OCC#N)c2)C1
InChIInChI=1S/C15H20N2O/c1-12-4-2-5-13(10-12)17-14-6-3-7-15(11-14)18-9-8-16/h3,6-7,11-13,17H,2,4-5,9-10H2,1H3
InChIKeyAOWBBAHDUPISAN-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.58
Rot. Bonds4

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

2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile (PubChem CID 43721143) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
PubChem CID43721143
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCC1CCCC(Nc2cccc(OCC#N)c2)C1
InChIInChI=1S/C15H20N2O/c1-12-4-2-5-13(10-12)17-14-6-3-7-15(11-14)18-9-8-16/h3,6-7,11-13,17H,2,4-5,9-10H2,1H3
InChIKeyAOWBBAHDUPISAN-UHFFFAOYSA-N
XLogP3.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(3-aminocyclohexyl)amino]phenoxy]acetonitrile
CID 79458944
2-[3-[(4-ethylcycloheptyl)amino]phenoxy]acetonitrile
CID 65084149
2-[3-[(4-ethylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721135
2-[3-(oxepan-4-ylamino)phenoxy]acetonitrile
CID 65081691
2-[3-[[(3-methylcyclopentyl)amino]methyl]phenoxy]acetonitrile
CID 113243187
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485
1-[3-(cyanomethoxy)phenyl]-3-(4-methylcyclohexyl)urea
CID 51116767
2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
N-(3-cyclopropylcyclohexyl)-3-(2-methylpropoxy)aniline
CID 64623365
methyl N-[3-[(3-methylcyclohexyl)amino]phenyl]carbamate
CID 54864154
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-methylcyclohexyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile (CID 43721143) is 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile is CC1CCCC(Nc2cccc(OCC#N)c2)C1.
What is the InChIKey of 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile?
The InChIKey is AOWBBAHDUPISAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-4-2-5-13(10-12)17-14-6-3-7-15(11-14)18-9-8-16/h3,6-7,11-13,17H,2,4-5,9-10H2,1H3.
What are the key properties of 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile?
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43721143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).