3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile

C14H17ClN2 — CID 178002304

IUPAC3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile
SMILESN#CC1CC(N(CCCl)Cc2ccccc2)C1
InChIInChI=1S/C14H17ClN2/c15-6-7-17(14-8-13(9-14)10-16)11-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2
InChIKeyKNFNTVBIYSREMH-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.03
Rot. Bonds5

About 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile

3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile (PubChem CID 178002304) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile
PubChem CID178002304
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile
SMILESN#CC1CC(N(CCCl)Cc2ccccc2)C1
InChIInChI=1S/C14H17ClN2/c15-6-7-17(14-8-13(9-14)10-16)11-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2
InChIKeyKNFNTVBIYSREMH-UHFFFAOYSA-N
XLogP3.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]cyclopentane-1-carbonitrile
CID 66607984
N,N-dibenzylcyclobutanamine
CID 70822586
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]cyclopropanamine
CID 63387371
N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
CID 107364845
N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]cyclopropanamine
CID 65489354
4-[[2-chloroethyl(cyclobutyl)amino]methyl]phenol
CID 102861348
N-benzyl-N-(2-phenylethyl)cyclohexanamine
CID 35215800
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-(2-chloroethyl)-N-[(3-chlorophenyl)methyl]cyclopentanamine
CID 63389670
2-[benzyl(2-hydroxyethyl)amino]cyclohexane-1-carbonitrile
CID 62115637

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile (CID 178002304) is 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile is N#CC1CC(N(CCCl)Cc2ccccc2)C1.
What is the InChIKey of 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile?
The InChIKey is KNFNTVBIYSREMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c15-6-7-17(14-8-13(9-14)10-16)11-12-4-2-1-3-5-12/h1-5,13-14H,6-9,11H2.
What are the key properties of 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile?
3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-chloroethyl)amino]cyclobutane-1-carbonitrile is sourced from PubChem (CID 178002304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).