4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile

C17H22N2O — CID 104848126

IUPAC4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCC(C2CC2)C1
InChIInChI=1S/C17H22N2O/c1-20-17-9-12(11-18)5-8-16(17)19-15-4-2-3-14(10-15)13-6-7-13/h5,8-9,13-15,19H,2-4,6-7,10H2,1H3
InChIKeyAOJMNKMQNIZHDB-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.95
Rot. Bonds4

About 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile

4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile (PubChem CID 104848126) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
PubChem CID104848126
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCC(C2CC2)C1
InChIInChI=1S/C17H22N2O/c1-20-17-9-12(11-18)5-8-16(17)19-15-4-2-3-14(10-15)13-6-7-13/h5,8-9,13-15,19H,2-4,6-7,10H2,1H3
InChIKeyAOJMNKMQNIZHDB-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
CID 104848224
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
N-(3-cyclopropylcyclohexyl)-4-methoxy-2-methylaniline
CID 64624422
2-(4-cyano-2-methoxyanilino)cycloheptane-1-carbonitrile
CID 104848615
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349
3-methoxy-4-(spiro[3.5]nonan-3-ylamino)benzonitrile
CID 102952352
N-(3-cyclopropylcyclohexyl)-4-methoxy-3-methylaniline
CID 64624416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile (CID 104848126) is 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NC1CCCC(C2CC2)C1.
What is the InChIKey of 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile?
The InChIKey is AOJMNKMQNIZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-20-17-9-12(11-18)5-8-16(17)19-15-4-2-3-14(10-15)13-6-7-13/h5,8-9,13-15,19H,2-4,6-7,10H2,1H3.
What are the key properties of 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile?
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).