1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile

C11H13Cl3N2 — CID 174688841

IUPAC1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile
SMILESCCC#N.NC(Cl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C8H8Cl3N.C3H5N/c9-5-8(11,12)6-2-1-3-7(10)4-6;1-2-3-4/h1-4H,5,12H2;2H2,1H3
InChIKeyIBTDAVLXBCIXPL-UHFFFAOYSA-N
MW279.60 g/mol
LogP3.85
Rot. Bonds2

About 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile

1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile (PubChem CID 174688841) has the molecular formula C11H13Cl3N2 and a molecular weight of 279.60 g/mol. Its IUPAC name is 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile.

Molecular Properties

Compound Name1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile
PubChem CID174688841
Molecular FormulaC11H13Cl3N2
Molecular Weight279.60 g/mol
Exact Mass278.01
IUPAC Name1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile
SMILESCCC#N.NC(Cl)(CCl)c1cccc(Cl)c1
InChIInChI=1S/C8H8Cl3N.C3H5N/c9-5-8(11,12)6-2-1-3-7(10)4-6;1-2-3-4/h1-4H,5,12H2;2H2,1H3
InChIKeyIBTDAVLXBCIXPL-UHFFFAOYSA-N
XLogP3.85
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3-chlorophenyl)butan-1-ol
CID 61054421
1-chloro-3-[1-chloro-2-(chloromethyl)hexan-2-yl]benzene
CID 79453495
2-amino-2-(3-chlorophenyl)butanoic acid
CID 24690469
1-chloro-3-(1,1-dibromoethyl)benzene
CID 15877621
3-amino-3-(3-chlorophenyl)pentanoic acid
CID 64665989
1-(4-tert-butylphenyl)-1-(3-chlorophenyl)ethanamine
CID 63408144
3-(3-chlorophenyl)-3-ethylpentan-1-amine
CID 83823434
2-(3-chlorophenyl)-2-methyl-3-phenylpropanenitrile
CID 117048203
2-(3-chlorophenyl)-2-fluoropentan-1-amine
CID 112567951
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
(2R)-2-(3-chlorophenyl)pentan-2-ol
CID 93299128
2-(3-chlorophenyl)but-3-yn-2-ol
CID 64915364

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile?
The IUPAC name of 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile (CID 174688841) is 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile.
What is the SMILES notation for 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile?
The canonical SMILES for 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile is CCC#N.NC(Cl)(CCl)c1cccc(Cl)c1.
What is the InChIKey of 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile?
The InChIKey is IBTDAVLXBCIXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl3N.C3H5N/c9-5-8(11,12)6-2-1-3-7(10)4-6;1-2-3-4/h1-4H,5,12H2;2H2,1H3.
What are the key properties of 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile?
1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile has a molecular weight of 279.60 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-1-(3-chlorophenyl)ethanamine;propanenitrile is sourced from PubChem (CID 174688841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).