3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile

C13H16Cl2N2 — CID 62647103

IUPAC3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
SMILESCCC(NCC(C)C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2/c1-3-13(17-8-9(2)7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,3,8H2,1-2H3
InChIKeyDDJJAXWQLXXILB-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.19
Rot. Bonds5

About 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile

3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile (PubChem CID 62647103) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
PubChem CID62647103
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile
SMILESCCC(NCC(C)C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2/c1-3-13(17-8-9(2)7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,3,8H2,1-2H3
InChIKeyDDJJAXWQLXXILB-UHFFFAOYSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[1-(3,4-dichlorophenyl)propyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913520
1-(3,4-dichlorophenyl)-N-propan-2-ylpropan-1-amine
CID 43756202
1-(3,4-dichlorophenyl)-N-methylpropan-1-amine
CID 43486460
2-[1-(3,4-dichlorophenyl)propylamino]acetamide
CID 43754703
N-[1-(3,4-dichlorophenyl)propyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43757507
N-[1-(3,4-dichlorophenyl)propyl]-N',N'-dimethylethane-1,2-diamine
CID 43754801
N'-[1-(3,4-dichlorophenyl)propyl]propane-1,3-diamine
CID 60888195
4-[1-(3,4-dichlorophenyl)propylamino]benzonitrile
CID 43763746
2-[1-(3,4-dichlorophenyl)propylamino]propan-1-ol
CID 43776340
1-(3,4-dichlorophenyl)-N,3-dimethylpentan-1-amine
CID 81492431
2-[1-(3,4-dichlorophenyl)propylamino]-1-thiophen-3-ylethanol
CID 103785268
N-[1-(3,4-dichlorophenyl)propyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 106289930

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile (CID 62647103) is 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile is CCC(NCC(C)C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile?
The InChIKey is DDJJAXWQLXXILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2/c1-3-13(17-8-9(2)7-16)10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,3,8H2,1-2H3.
What are the key properties of 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile?
3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile has a molecular weight of 271.19 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dichlorophenyl)propylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62647103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).