3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile

C13H16Cl2N2 — CID 65317902

IUPAC3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyZKJKCFQSSWJNSS-UHFFFAOYSA-N
MW271.19 g/mol
LogP4.12
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile

3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile (PubChem CID 65317902) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
PubChem CID65317902
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2N2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyZKJKCFQSSWJNSS-UHFFFAOYSA-N
XLogP4.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547
3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996548
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]ethanethioamide
CID 65317522
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
2-[(2-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 62047660
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017
N'-[(4-chloro-2-fluorophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 114849823
1-(2,5-dichlorophenyl)-N,N-dimethylmethanamine
CID 130557512
3-[[2-(ethylamino)-3-pyridinyl]methyl-propan-2-ylamino]propanenitrile
CID 62465917

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile (CID 65317902) is 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile?
The InChIKey is ZKJKCFQSSWJNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile?
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile has a molecular weight of 271.19 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 65317902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).