4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile

C20H24N4 — CID 119125452

IUPAC4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2ccnc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H24N4/c21-14-17-5-7-18(8-6-17)15-22-16-19-9-10-23-20(13-19)24-11-3-1-2-4-12-24/h5-10,13,22H,1-4,11-12,15-16H2
InChIKeyNHISCEUPSLKVPM-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.62
Rot. Bonds5

About 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile

4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile (PubChem CID 119125452) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
PubChem CID119125452
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2ccnc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H24N4/c21-14-17-5-7-18(8-6-17)15-22-16-19-9-10-23-20(13-19)24-11-3-1-2-4-12-24/h5-10,13,22H,1-4,11-12,15-16H2
InChIKeyNHISCEUPSLKVPM-UHFFFAOYSA-N
XLogP3.62
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(azocan-1-yl)-4-pyridinyl]-N-methylmethanamine
CID 62280361
N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propan-1-amine
CID 62285745
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2-methylphenyl)methyl]methanamine
CID 163367035
2-methoxy-5-[[(2-piperidin-1-yl-4-pyridinyl)methylamino]methyl]phenol
CID 163366722
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
1-[2-(azepan-1-yl)-4-pyridinyl]-N-(1H-indol-4-ylmethyl)methanamine
CID 119125461
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-[4-methoxy-3-(2-methylprop-2-enoxy)phenyl]methanamine
CID 119125453
N-[(2-methoxy-6-methylphenyl)methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 163366731
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
5,6-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazine-4-carbonitrile
CID 133374296
1-[2-(azepan-1-yl)-4-pyridinyl]-N-[(2,3-diethoxyphenyl)methyl]methanamine
CID 163367052

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile (CID 119125452) is 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile is N#Cc1ccc(CNCc2ccnc(N3CCCCCC3)c2)cc1.
What is the InChIKey of 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile?
The InChIKey is NHISCEUPSLKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c21-14-17-5-7-18(8-6-17)15-22-16-19-9-10-23-20(13-19)24-11-3-1-2-4-12-24/h5-10,13,22H,1-4,11-12,15-16H2.
What are the key properties of 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile?
4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile has a molecular weight of 320.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 119125452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).