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

C15H21N3 — CID 81273459

IUPAC2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCc1cc(NCC2CCCN(C)C2)ccc1C#N
InChIInChI=1S/C15H21N3/c1-12-8-15(6-5-14(12)9-16)17-10-13-4-3-7-18(2)11-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3
InChIKeyHUOBWKZRJKTPDM-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.62
Rot. Bonds3

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

2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (PubChem CID 81273459) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
PubChem CID81273459
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
SMILESCc1cc(NCC2CCCN(C)C2)ccc1C#N
InChIInChI=1S/C15H21N3/c1-12-8-15(6-5-14(12)9-16)17-10-13-4-3-7-18(2)11-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3
InChIKeyHUOBWKZRJKTPDM-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
2-[2-amino-5-[(1-methylpiperidin-3-yl)methylamino]phenyl]acetonitrile
CID 102624158
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
4-methyl-N-[(1-methylpiperidin-3-yl)methyl]-3-(tetrazol-1-yl)aniline
CID 62659787
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
N-[(1-methylpiperidin-3-yl)methyl]quinoxalin-6-amine
CID 55100756
2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 62656149

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile (CID 81273459) is 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is Cc1cc(NCC2CCCN(C)C2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
The InChIKey is HUOBWKZRJKTPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-8-15(6-5-14(12)9-16)17-10-13-4-3-7-18(2)11-13/h5-6,8,13,17H,3-4,7,10-11H2,1-2H3.
What are the key properties of 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile?
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 81273459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).