4-[2-(chloromethyl)piperidin-1-yl]butanenitrile

C10H17ClN2 — CID 12577372

IUPAC4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
SMILESN#CCCCN1CCCCC1CCl
InChIInChI=1S/C10H17ClN2/c11-9-10-5-1-3-7-13(10)8-4-2-6-12/h10H,1-5,7-9H2
InChIKeyMQYMWVOBVULGBZ-UHFFFAOYSA-N
MW200.71 g/mol
LogP2.38
Rot. Bonds4

About 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile

4-[2-(chloromethyl)piperidin-1-yl]butanenitrile (PubChem CID 12577372) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
PubChem CID12577372
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
SMILESN#CCCCN1CCCCC1CCl
InChIInChI=1S/C10H17ClN2/c11-9-10-5-1-3-7-13(10)8-4-2-6-12/h10H,1-5,7-9H2
InChIKeyMQYMWVOBVULGBZ-UHFFFAOYSA-N
XLogP2.38
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83056574
1-(2-chloroethyl)-2-(chloromethyl)pyrrolidine;hydrochloride
CID 21144551
methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate
CID 62028480
2-(chloromethyl)-1-(3-methylsulfonylpropyl)piperidine
CID 63387072
4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
CID 95352436
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
5-[2-[(2-methoxyethylamino)methyl]piperidin-1-yl]pentanenitrile
CID 63855313
4-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]butanenitrile
CID 111490109
2-(chloromethyl)-1-(cyclopentylmethyl)piperidine
CID 63386513
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 45088390
3-[2-(aminomethyl)pyrrolidin-1-yl]propanenitrile
CID 73062219
[1-(3-chloropropyl)piperidin-2-yl]methanol
CID 61407786

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile?
The IUPAC name of 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile (CID 12577372) is 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile is N#CCCCN1CCCCC1CCl.
What is the InChIKey of 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile?
The InChIKey is MQYMWVOBVULGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c11-9-10-5-1-3-7-13(10)8-4-2-6-12/h10H,1-5,7-9H2.
What are the key properties of 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile?
4-[2-(chloromethyl)piperidin-1-yl]butanenitrile has a molecular weight of 200.71 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 12577372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).