2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile

C15H20N2O — CID 43203268

IUPAC2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCC1CCCCC1Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O/c1-12-4-2-3-5-15(12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3
InChIKeyATAHETRMWGMVRQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.58
Rot. Bonds4

About 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile

2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile (PubChem CID 43203268) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
PubChem CID43203268
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile
SMILESCC1CCCCC1Nc1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O/c1-12-4-2-3-5-15(12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3
InChIKeyATAHETRMWGMVRQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178854
4-[2-(dimethylamino)ethoxy]-N-(2-methylcyclohexyl)aniline
CID 60943035
4-[2-(dimethylamino)ethoxy]-N-(2-methylcyclopentyl)aniline
CID 65046094
2-[4-(oxan-4-ylamino)phenoxy]acetonitrile
CID 43608499
N-(2-methylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 65046957
N-[4-(cyanomethoxy)phenyl]cyclopentanesulfonamide
CID 115606497
2-(4-propoxyanilino)cycloheptane-1-carbonitrile
CID 62742838
N-[4-(cyanomethoxy)phenyl]cyclooctanecarboxamide
CID 65018856
2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
CID 113354006
N-(2-methylcyclohexyl)-4-phenylaniline
CID 43716847
2-(4-ethoxyanilino)cyclohexan-1-ol
CID 60883757
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile (CID 43203268) is 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile is CC1CCCCC1Nc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile?
The InChIKey is ATAHETRMWGMVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-12-4-2-3-5-15(12)17-13-6-8-14(9-7-13)18-11-10-16/h6-9,12,15,17H,2-5,11H2,1H3.
What are the key properties of 2-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile?
2-[4-[(2-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-[4-[(2-methylcyclohexyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43203268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).