2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile

C12H14BrClN2 — CID 115598248

IUPAC2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2/c1-2-6-16(7-5-15)9-10-3-4-11(13)8-12(10)14/h3-4,8H,2,6-7,9H2,1H3
InChIKeyGIBUCTFVYQTZCZ-UHFFFAOYSA-N
MW301.62 g/mol
LogP3.84
Rot. Bonds5

About 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile

2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile (PubChem CID 115598248) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
PubChem CID115598248
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C12H14BrClN2/c1-2-6-16(7-5-15)9-10-3-4-11(13)8-12(10)14/h3-4,8H,2,6-7,9H2,1H3
InChIKeyGIBUCTFVYQTZCZ-UHFFFAOYSA-N
XLogP3.84
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
N-[(2,4-dichlorophenyl)methyl]-N-propylpropan-1-amine
CID 117059460
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
2-[(4-bromo-2-chlorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 48935568
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
2-[(4-bromo-2-methylphenyl)methyl-methylamino]acetonitrile
CID 84593114
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
N'-[(4-bromo-2-chlorophenyl)methyl]-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 113409121
ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
4-chloro-3-[(dipropylamino)methyl]aniline
CID 43169077

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile (CID 115598248) is 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile?
The InChIKey is GIBUCTFVYQTZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2/c1-2-6-16(7-5-15)9-10-3-4-11(13)8-12(10)14/h3-4,8H,2,6-7,9H2,1H3.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile?
2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile has a molecular weight of 301.62 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 115598248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).