4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile

C15H21N3 — CID 65070687

IUPAC4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
SMILESCN1CCCC(NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3/c1-18-9-2-3-15(8-10-18)17-12-14-6-4-13(11-16)5-7-14/h4-7,15,17H,2-3,8-10,12H2,1H3
InChIKeyQSKZXNLCQKXUGZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.13
Rot. Bonds3

About 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile

4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile (PubChem CID 65070687) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
PubChem CID65070687
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
SMILESCN1CCCC(NCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H21N3/c1-18-9-2-3-15(8-10-18)17-12-14-6-4-13(11-16)5-7-14/h4-7,15,17H,2-3,8-10,12H2,1H3
InChIKeyQSKZXNLCQKXUGZ-UHFFFAOYSA-N
XLogP2.13
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 79032302
N-[[4-(dimethylamino)phenyl]methyl]-1-methylazepan-4-amine
CID 65071147
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-[[4-(aminomethyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 115213157
N-benzyl-1-methylpiperidin-4-amine
CID 1114650
4-[[[1-(2-methylpropanoyl)piperidin-4-yl]amino]methyl]benzonitrile
CID 43747785
N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;dihydrochloride
CID 126650805
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
CID 86331368
1-methyl-N-[(4-trimethylsilylphenyl)methyl]piperidin-4-amine
CID 103437564
1-methyl-N-[(4-phenylphenyl)methyl]piperidin-4-amine
CID 43215927

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile (CID 65070687) is 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile is CN1CCCC(NCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile?
The InChIKey is QSKZXNLCQKXUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-18-9-2-3-15(8-10-18)17-12-14-6-4-13(11-16)5-7-14/h4-7,15,17H,2-3,8-10,12H2,1H3.
What are the key properties of 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile?
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 65070687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).