4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

C15H21N3 — CID 62658328

IUPAC4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCCCN1C
InChIInChI=1S/C15H21N3/c1-12-6-7-13(10-16)9-15(12)17-11-14-5-3-4-8-18(14)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyXMCOJFIMELWQID-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.76
Rot. Bonds3

About 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile

4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (PubChem CID 62658328) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
PubChem CID62658328
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
SMILESCc1ccc(C#N)cc1NCC1CCCCN1C
InChIInChI=1S/C15H21N3/c1-12-6-7-13(10-16)9-15(12)17-11-14-5-3-4-8-18(14)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3
InChIKeyXMCOJFIMELWQID-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
2,5-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962534
2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
2,6-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]pyridine-3-carbonitrile
CID 81061136
5-fluoro-2-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 63672584
N,N,4-trimethyl-3-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656532
4-iodo-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 55099801
2-methyl-N-[(1-methylpiperidin-2-yl)methyl]-5-(tetrazol-1-yl)aniline
CID 62654359
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
4-methyl-3-(piperidin-3-ylmethylamino)benzonitrile
CID 80555575
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-methyl-5-[(1-methylpiperidin-2-yl)methylamino]phenol
CID 107700090

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile (CID 62658328) is 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is Cc1ccc(C#N)cc1NCC1CCCCN1C.
What is the InChIKey of 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
The InChIKey is XMCOJFIMELWQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-6-7-13(10-16)9-15(12)17-11-14-5-3-4-8-18(14)2/h6-7,9,14,17H,3-5,8,11H2,1-2H3.
What are the key properties of 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile?
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 62658328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).