3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile

C16H22N2O — CID 104848127

IUPAC3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCC(C)CC1
InChIInChI=1S/C16H22N2O/c1-12-4-3-5-14(8-6-12)18-15-9-7-13(11-17)10-16(15)19-2/h7,9-10,12,14,18H,3-6,8H2,1-2H3
InChIKeyMEJVYXMWCOHSCC-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.95
Rot. Bonds3

About 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile

3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile (PubChem CID 104848127) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
PubChem CID104848127
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1CCCC(C)CC1
InChIInChI=1S/C16H22N2O/c1-12-4-3-5-14(8-6-12)18-15-9-7-13(11-17)10-16(15)19-2/h7,9-10,12,14,18H,3-6,8H2,1-2H3
InChIKeyMEJVYXMWCOHSCC-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
4-[(3-cyclopropylcyclohexyl)amino]-3-methoxybenzonitrile
CID 104848126
3-methoxy-4-(piperidin-3-ylamino)benzonitrile
CID 104848330
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
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
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
3-methoxy-4-[(2-propan-2-yloxan-4-yl)amino]benzonitrile
CID 104848224
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile?
The IUPAC name of 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile (CID 104848127) is 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile is COc1cc(C#N)ccc1NC1CCCC(C)CC1.
What is the InChIKey of 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile?
The InChIKey is MEJVYXMWCOHSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-4-3-5-14(8-6-12)18-15-9-7-13(11-17)10-16(15)19-2/h7,9-10,12,14,18H,3-6,8H2,1-2H3.
What are the key properties of 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile?
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile is sourced from PubChem (CID 104848127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).