3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile

C14H20ClN3 — CID 55174518

IUPAC3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
SMILESCC(N)C(c1cccc(Cl)c1)N(C)C(C)CC#N
InChIInChI=1S/C14H20ClN3/c1-10(7-8-16)18(3)14(11(2)17)12-5-4-6-13(15)9-12/h4-6,9-11,14H,7,17H2,1-3H3
InChIKeyGJPOFCPSTVKQQU-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.96
Rot. Bonds5

About 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile

3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile (PubChem CID 55174518) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
PubChem CID55174518
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
SMILESCC(N)C(c1cccc(Cl)c1)N(C)C(C)CC#N
InChIInChI=1S/C14H20ClN3/c1-10(7-8-16)18(3)14(11(2)17)12-5-4-6-13(15)9-12/h4-6,9-11,14H,7,17H2,1-3H3
InChIKeyGJPOFCPSTVKQQU-UHFFFAOYSA-N
XLogP2.96
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]-2-methylpropanenitrile
CID 55019747
1-N-butyl-1-(3-chlorophenyl)-1-N-methylpropane-1,2-diamine
CID 55019737
1-N-butan-2-yl-1-(3-chlorophenyl)-1-N-ethylpropane-1,2-diamine
CID 55019550
1-(3-chlorophenyl)-1-N-ethyl-1-N-propylpropane-1,2-diamine
CID 55019355
3-(3-chlorophenyl)pentanenitrile
CID 83685399
2-[[2-amino-1-(3-chlorophenyl)propyl]-butylamino]ethanol
CID 55019360
4-(3-chlorophenyl)pentanenitrile
CID 83924586
1-[[2-amino-1-(3-chlorophenyl)propyl]-ethylamino]-2-methylpropan-2-ol
CID 79384699
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
1-(3-chlorophenyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]propane-1,2-diamine
CID 63013718

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile (CID 55174518) is 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile is CC(N)C(c1cccc(Cl)c1)N(C)C(C)CC#N.
What is the InChIKey of 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile?
The InChIKey is GJPOFCPSTVKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-10(7-8-16)18(3)14(11(2)17)12-5-4-6-13(15)9-12/h4-6,9-11,14H,7,17H2,1-3H3.
What are the key properties of 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile?
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile has a molecular weight of 265.79 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile is sourced from PubChem (CID 55174518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).