3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile

C16H23N3 — CID 55117440

IUPAC3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
SMILESCN1CCC(CNC(CC#N)c2ccccc2)CC1
InChIInChI=1S/C16H23N3/c1-19-11-8-14(9-12-19)13-18-16(7-10-17)15-5-3-2-4-6-15/h2-6,14,16,18H,7-9,11-13H2,1H3
InChIKeyBKXAGDBNDHQFPG-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.57
Rot. Bonds5

About 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile

3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile (PubChem CID 55117440) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
PubChem CID55117440
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
SMILESCN1CCC(CNC(CC#N)c2ccccc2)CC1
InChIInChI=1S/C16H23N3/c1-19-11-8-14(9-12-19)13-18-16(7-10-17)15-5-3-2-4-6-15/h2-6,14,16,18H,7-9,11-13H2,1H3
InChIKeyBKXAGDBNDHQFPG-UHFFFAOYSA-N
XLogP2.57
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
CID 55117722
2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylethanamine
CID 103464163
(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
CID 99615093
N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylbutan-1-amine
CID 60856064
3-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanenitrile
CID 62778213
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-phenylpropanenitrile
CID 62779378
(2R)-2-(cyclopropylmethylamino)-2-phenylethanol
CID 93471769
N',N'-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethane-1,2-diamine
CID 62656324
(1S)-1-(3-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81365320
2-methoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1-phenylethanamine
CID 103464090
1-phenyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 61206975
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile (CID 55117440) is 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile is CN1CCC(CNC(CC#N)c2ccccc2)CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile?
The InChIKey is BKXAGDBNDHQFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-19-11-8-14(9-12-19)13-18-16(7-10-17)15-5-3-2-4-6-15/h2-6,14,16,18H,7-9,11-13H2,1H3.
What are the key properties of 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile?
3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile is sourced from PubChem (CID 55117440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).