5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile

C13H17ClN2 — CID 60692186

IUPAC5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
SMILESCN(CCCCC#N)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClN2/c1-16(10-6-2-5-9-15)11-12-7-3-4-8-13(12)14/h3-4,7-8H,2,5-6,10-11H2,1H3
InChIKeyDDDJIQGAJGXZAI-UHFFFAOYSA-N
MW236.75 g/mol
LogP3.47
Rot. Bonds6

About 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile

5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile (PubChem CID 60692186) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
PubChem CID60692186
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile
SMILESCN(CCCCC#N)Cc1ccccc1Cl
InChIInChI=1S/C13H17ClN2/c1-16(10-6-2-5-9-15)11-12-7-3-4-8-13(12)14/h3-4,7-8H,2,5-6,10-11H2,1H3
InChIKeyDDDJIQGAJGXZAI-UHFFFAOYSA-N
XLogP3.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-methylpent-4-yn-1-amine
CID 115872604
5-chloro-N-[(2-chlorophenyl)methyl]-N-methylpentan-1-amine
CID 61416820
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60696457
N'-[(2-chlorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 61417092
N'-[(2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylbutane-1,4-diamine
CID 61417488
7-[benzyl(methyl)amino]heptanenitrile
CID 10680989
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
N'-[(2-chlorophenyl)methyl]-N-ethyl-N'-methylpentane-1,5-diamine
CID 62412963
2-[(2-chlorophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 86911542
N'-[(2-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374414
5-[(2-chlorophenyl)methylamino]pentanenitrile
CID 60688443
2-[(2-chlorophenyl)methyl-methylamino]propanenitrile
CID 60646463

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile?
The IUPAC name of 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile (CID 60692186) is 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile is CN(CCCCC#N)Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile?
The InChIKey is DDDJIQGAJGXZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-16(10-6-2-5-9-15)11-12-7-3-4-8-13(12)14/h3-4,7-8H,2,5-6,10-11H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile?
5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile has a molecular weight of 236.75 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl-methylamino]pentanenitrile is sourced from PubChem (CID 60692186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).