5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile

C15H21ClN2 — CID 113242821

IUPAC5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-15(2,9-3-10-17)12-18-11-8-13-4-6-14(16)7-5-13/h4-7,18H,3,8-9,11-12H2,1-2H3
InChIKeyXFSJCYDHGDZPAH-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.80
Rot. Bonds7

About 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile

5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile (PubChem CID 113242821) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
PubChem CID113242821
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNCCc1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2/c1-15(2,9-3-10-17)12-18-11-8-13-4-6-14(16)7-5-13/h4-7,18H,3,8-9,11-12H2,1-2H3
InChIKeyXFSJCYDHGDZPAH-UHFFFAOYSA-N
XLogP3.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,4-dichlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 115651127
3-[2-(4-chlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414344
5-[2-(furan-2-yl)ethylamino]-4,4-dimethylpentanenitrile
CID 115651461
5-[1-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489698
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204388
4-[2-(4-tert-butylphenyl)ethylamino]butanenitrile
CID 115231882
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 106140377
N-[2-(4-chlorophenyl)ethyl]prop-2-yn-1-amine
CID 60687940
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
N'-[2-(4-ethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200137
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile (CID 113242821) is 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNCCc1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile?
The InChIKey is XFSJCYDHGDZPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-15(2,9-3-10-17)12-18-11-8-13-4-6-14(16)7-5-13/h4-7,18H,3,8-9,11-12H2,1-2H3.
What are the key properties of 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile?
5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile has a molecular weight of 264.80 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 113242821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).