2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile

C15H20N2 — CID 82135670

IUPAC2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
SMILESCC1CCCN(Cc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H20N2/c1-13-3-2-10-17(11-13)12-15-6-4-14(5-7-15)8-9-16/h4-7,13H,2-3,8,10-12H2,1H3
InChIKeyCHETUSJFLPOMFB-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.98
Rot. Bonds3

About 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile

2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile (PubChem CID 82135670) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
PubChem CID82135670
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
SMILESCC1CCCN(Cc2ccc(CC#N)cc2)C1
InChIInChI=1S/C15H20N2/c1-13-3-2-10-17(11-13)12-15-6-4-14(5-7-15)8-9-16/h4-7,13H,2-3,8,10-12H2,1H3
InChIKeyCHETUSJFLPOMFB-UHFFFAOYSA-N
XLogP2.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 51531591
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
1-benzyl-3-methylpiperidine
CID 2794856
(3S)-1-[(4-tert-butylphenyl)methyl]-3-methylpiperidine
CID 158164357
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070
4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294025
4-[[(3S)-3-methylpiperidin-1-yl]methyl]benzaldehyde
CID 97294026
1-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethanone
CID 142372799
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
N-(cyclopropylmethyl)-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 83960979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile (CID 82135670) is 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile is CC1CCCN(Cc2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile?
The InChIKey is CHETUSJFLPOMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-13-3-2-10-17(11-13)12-15-6-4-14(5-7-15)8-9-16/h4-7,13H,2-3,8,10-12H2,1H3.
What are the key properties of 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile?
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile has a molecular weight of 228.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile is sourced from PubChem (CID 82135670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).