2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile

C14H17ClN2O — CID 117026085

IUPAC2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile
SMILESCOc1ccc(N2CCCC(CC#N)C2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-14-5-4-12(9-13(14)15)17-8-2-3-11(10-17)6-7-16/h4-5,9,11H,2-3,6,8,10H2,1H3
InChIKeyBZCZXIFYAKGXOH-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.48
Rot. Bonds3

About 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile

2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile (PubChem CID 117026085) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile
PubChem CID117026085
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile
SMILESCOc1ccc(N2CCCC(CC#N)C2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-18-14-5-4-12(9-13(14)15)17-8-2-3-11(10-17)6-7-16/h4-5,9,11H,2-3,6,8,10H2,1H3
InChIKeyBZCZXIFYAKGXOH-UHFFFAOYSA-N
XLogP3.48
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-amine
CID 60860962
N-[[1-(3-chloro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55082717
1-(3-chloro-4-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 64943773
3-(cyclopropylmethoxymethyl)-1-(3,4-dichlorophenyl)piperidine
CID 68824740
1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
CID 64924296
2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
1-[2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]phenyl]ethanamine
CID 106587278
[4-(3-chloro-4-methoxyphenyl)piperazin-2-yl]methanamine
CID 117026857
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
2-chloro-4-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 133348150
[1-[3-chloro-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114064234
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile (CID 117026085) is 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile is COc1ccc(N2CCCC(CC#N)C2)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile?
The InChIKey is BZCZXIFYAKGXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-18-14-5-4-12(9-13(14)15)17-8-2-3-11(10-17)6-7-16/h4-5,9,11H,2-3,6,8,10H2,1H3.
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile?
2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)piperidin-3-yl]acetonitrile is sourced from PubChem (CID 117026085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).