2-(4-chlorophenyl)-4-(diethylamino)butanenitrile

C14H19ClN2 — CID 12550813

IUPAC2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
SMILESCCN(CC)CCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2/c1-3-17(4-2)10-9-13(11-16)12-5-7-14(15)8-6-12/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyBNMVBWDLSOSPLG-UHFFFAOYSA-N
MW250.77 g/mol
LogP3.68
Rot. Bonds6

About 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile

2-(4-chlorophenyl)-4-(diethylamino)butanenitrile (PubChem CID 12550813) has the molecular formula C14H19ClN2 and a molecular weight of 250.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
PubChem CID12550813
Molecular FormulaC14H19ClN2
Molecular Weight250.77 g/mol
Exact Mass250.12
IUPAC Name2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
SMILESCCN(CC)CCC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2/c1-3-17(4-2)10-9-13(11-16)12-5-7-14(15)8-6-12/h5-8,13H,3-4,9-10H2,1-2H3
InChIKeyBNMVBWDLSOSPLG-UHFFFAOYSA-N
XLogP3.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-chlorophenyl)decanenitrile
CID 125465892
(1S)-1-(4-chlorophenyl)-N',N'-diethylpropane-1,3-diamine
CID 28814207
1-(4-chlorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 62643562
1-(4-chlorophenyl)-3-[ethyl(propyl)amino]propan-1-ol
CID 55099257
2-(4-chlorophenyl)-4,4,4-trifluorobutanenitrile
CID 72723440
4-(dimethylamino)-2-(4-fluorophenyl)butanenitrile
CID 82077294
2-(3,4-dichlorophenyl)-4-(dimethylamino)butanenitrile
CID 82089128
1-(4-chlorophenyl)-N'-(cyclobutylmethyl)-N'-ethylpropane-1,3-diamine
CID 107401589
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
CID 110904783
2-[butyl(ethyl)amino]-2-(4-chlorophenyl)acetonitrile
CID 84756999
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
2-(4-methylphenyl)pentanenitrile
CID 82074843

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile (CID 12550813) is 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile is CCN(CC)CCC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile?
The InChIKey is BNMVBWDLSOSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2/c1-3-17(4-2)10-9-13(11-16)12-5-7-14(15)8-6-12/h5-8,13H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile?
2-(4-chlorophenyl)-4-(diethylamino)butanenitrile has a molecular weight of 250.77 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(diethylamino)butanenitrile is sourced from PubChem (CID 12550813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).