3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile

C14H16Cl2N2 — CID 46245018

IUPAC3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile
SMILESN#CCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIInChI=1S/C14H16Cl2N2/c15-12-4-3-11(9-13(12)16)14(5-1-7-17)6-2-8-18-10-14/h3-4,9,18H,1-2,5-6,8,10H2/t14-/m0/s1
InChIKeyKIICQXGMCXIAML-AWEZNQCLSA-N
MW283.20 g/mol
LogP3.92
Rot. Bonds3

About 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile

3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile (PubChem CID 46245018) has the molecular formula C14H16Cl2N2 and a molecular weight of 283.20 g/mol. Its IUPAC name is 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile
PubChem CID46245018
Molecular FormulaC14H16Cl2N2
Molecular Weight283.20 g/mol
Exact Mass282.07
IUPAC Name3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile
SMILESN#CCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIInChI=1S/C14H16Cl2N2/c15-12-4-3-11(9-13(12)16)14(5-1-7-17)6-2-8-18-10-14/h3-4,9,18H,1-2,5-6,8,10H2/t14-/m0/s1
InChIKeyKIICQXGMCXIAML-AWEZNQCLSA-N
XLogP3.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propan-1-ol
CID 11119744
(3S)-3-(3,4-dichlorophenyl)-3-(methoxymethyl)piperidine
CID 46245101
N-[2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-N-methylmethanesulfonamide
CID 46244927
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(2-methoxyethyl)ethanamine
CID 46245260
N-[2-[3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 68654177
[3-(3,4-dichlorophenyl)piperidin-3-yl]methyl N-methylcarbamate
CID 68653852
(3R)-3-(3,4-dichlorophenyl)-3-methylpiperidine
CID 95456606
[1-[3-[3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 22741760
2-[3-(3-chlorophenyl)azepan-3-yl]ethanol
CID 19418633
3-[3-(3,4-dimethylphenyl)piperidin-3-yl]propan-1-ol
CID 20829678
4-[1-(3,4-dichlorophenyl)cyclobutyl]butan-1-amine;hydrochloride
CID 69397009
2-[(3S)-3-(3-fluorophenyl)piperidin-3-yl]ethanol
CID 46244139

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile?
The IUPAC name of 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile (CID 46245018) is 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile.
What is the SMILES notation for 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile?
The canonical SMILES for 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile is N#CCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1.
What is the InChIKey of 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile?
The InChIKey is KIICQXGMCXIAML-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16Cl2N2/c15-12-4-3-11(9-13(12)16)14(5-1-7-17)6-2-8-18-10-14/h3-4,9,18H,1-2,5-6,8,10H2/t14-/m0/s1.
What are the key properties of 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile?
3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile has a molecular weight of 283.20 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propanenitrile is sourced from PubChem (CID 46245018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).