2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile

C17H25N3O — CID 65336556

IUPAC2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
SMILESCNCC1CCCCN(C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C17H25N3O/c1-19-12-14-6-4-5-9-20(2)17(14)13-7-8-16(21-3)15(10-13)11-18/h7-8,10,14,17,19H,4-6,9,12H2,1-3H3
InChIKeyXDFHDLCASLWRGZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds4

About 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile

2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile (PubChem CID 65336556) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
PubChem CID65336556
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile
SMILESCNCC1CCCCN(C)C1c1ccc(OC)c(C#N)c1
InChIInChI=1S/C17H25N3O/c1-19-12-14-6-4-5-9-20(2)17(14)13-7-8-16(21-3)15(10-13)11-18/h7-8,10,14,17,19H,4-6,9,12H2,1-3H3
InChIKeyXDFHDLCASLWRGZ-UHFFFAOYSA-N
XLogP2.56
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[1-methyl-3-[(propan-2-ylamino)methyl]pyrrolidin-2-yl]benzonitrile
CID 65336216
5-[3-(ethylaminomethyl)-1-methylpyrrolidin-2-yl]-2-methoxybenzonitrile
CID 65336214
2-methoxy-5-[3-(methylaminomethyl)-1-propan-2-ylpyrrolidin-2-yl]benzonitrile
CID 65336360
1-[2-(6-methoxy-3-pyridinyl)-1-methylazepan-3-yl]-N-methylmethanamine
CID 114938579
5-(3-amino-1-propan-2-ylazepan-2-yl)-2-methoxybenzonitrile
CID 65341186
N-[[2-(3-chloro-4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propan-1-amine
CID 65021457
1-[2-(3-chloro-4-methoxyphenyl)-1-ethylpiperidin-3-yl]-N-methylmethanamine
CID 65021313
1-[2-(3-chloro-4-methoxyphenyl)-1-cyclopropylpiperidin-3-yl]-N-methylmethanamine
CID 65021410
N-methyl-1-[1-methyl-2-(6-methyl-3-pyridinyl)piperidin-3-yl]methanamine
CID 104823699
2-methoxy-4-[[(2-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 106787316
5-[2-(chloromethyl)cyclopropyl]-2-methoxybenzonitrile
CID 81358653
2-methoxy-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115652162

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile?
The IUPAC name of 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile (CID 65336556) is 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile is CNCC1CCCCN(C)C1c1ccc(OC)c(C#N)c1.
What is the InChIKey of 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile?
The InChIKey is XDFHDLCASLWRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19-12-14-6-4-5-9-20(2)17(14)13-7-8-16(21-3)15(10-13)11-18/h7-8,10,14,17,19H,4-6,9,12H2,1-3H3.
What are the key properties of 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile?
2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[1-methyl-3-(methylaminomethyl)azepan-2-yl]benzonitrile is sourced from PubChem (CID 65336556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).