5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile

C15H19N3 — CID 899463

IUPAC5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile
SMILESCc1ccc(/N=C2\CCCCCN2C)c(C#N)c1
InChIInChI=1S/C15H19N3/c1-12-7-8-14(13(10-12)11-16)17-15-6-4-3-5-9-18(15)2/h7-8,10H,3-6,9H2,1-2H3/b17-15+
InChIKeyNOROOZYXBXRQNO-BMRADRMJSA-N
MW241.34 g/mol
LogP3.40
Rot. Bonds1

About 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile

5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile (PubChem CID 899463) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile
PubChem CID899463
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile
SMILESCc1ccc(/N=C2\CCCCCN2C)c(C#N)c1
InChIInChI=1S/C15H19N3/c1-12-7-8-14(13(10-12)11-16)17-15-6-4-3-5-9-18(15)2/h7-8,10H,3-6,9H2,1-2H3/b17-15+
InChIKeyNOROOZYXBXRQNO-BMRADRMJSA-N
XLogP3.40
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 758406
CID 758406
CID 788655
CID 788655
CID 561465
CID 561465
CID 10241903
CID 10241903
CID 9549109
CID 9549109
CID 46905533
CID 46905533
CID 561293
CID 561293
CID 758367
CID 758367
CID 13595089
CID 13595089
CID 18992851
CID 18992851
CID 58719867
CID 58719867
CID 3242903
CID 3242903

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The IUPAC name of 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile (CID 899463) is 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The canonical SMILES for 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile is Cc1ccc(/N=C2\CCCCCN2C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
The InChIKey is NOROOZYXBXRQNO-BMRADRMJSA-N. The full InChI is InChI=1S/C15H19N3/c1-12-7-8-14(13(10-12)11-16)17-15-6-4-3-5-9-18(15)2/h7-8,10H,3-6,9H2,1-2H3/b17-15+.
What are the key properties of 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile?
5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-methylazepan-2-ylidene)amino]benzonitrile is sourced from PubChem (CID 899463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).