2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine

C7H13BrClN — CID 107901100

IUPAC2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine
SMILESCC(Br)CN(C)C/C=C/Cl
InChIInChI=1S/C7H13BrClN/c1-7(8)6-10(2)5-3-4-9/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyWGSAGVOJTMJVDD-ONEGZZNKSA-N
MW226.54 g/mol
LogP2.45
Rot. Bonds4

About 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine

2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine (PubChem CID 107901100) has the molecular formula C7H13BrClN and a molecular weight of 226.54 g/mol. Its IUPAC name is 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine
PubChem CID107901100
Molecular FormulaC7H13BrClN
Molecular Weight226.54 g/mol
Exact Mass224.99
IUPAC Name2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine
SMILESCC(Br)CN(C)C/C=C/Cl
InChIInChI=1S/C7H13BrClN/c1-7(8)6-10(2)5-3-4-9/h3-4,7H,5-6H2,1-2H3/b4-3+
InChIKeyWGSAGVOJTMJVDD-ONEGZZNKSA-N
XLogP2.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.54
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloroprop-2-enyl(methyl)amino]propan-2-ol
CID 76940071
2-chloro-N-[(E)-3-chloroprop-2-enyl]-3-methoxy-N-methylpropan-1-amine
CID 107901004
(E)-3-chloro-N-methyl-N-prop-2-enylprop-2-en-1-amine
CID 131234785
N-[(E)-3-chloroprop-2-enyl]-N-methylbutan-2-amine
CID 131246188
N-[(E)-3-chloroprop-2-enyl]-N,3-dimethylbutan-2-amine
CID 131248157
(E)-N,4-dimethyl-N-(2-methylpropyl)pent-2-en-1-amine
CID 167099818
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
1-chloro-N-[(E)-3-chloroprop-2-enyl]-N,2-dimethylpropan-2-amine
CID 107901200
N-but-2-enyl-N,2-dimethylbut-3-yn-1-amine
CID 71353434
3-chloro-N-[(E)-3-chloroprop-2-enyl]-N-propan-2-ylpropan-1-amine
CID 107900968
3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid
CID 76950809
(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76961163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine?
The IUPAC name of 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine (CID 107901100) is 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine.
What is the SMILES notation for 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine?
The canonical SMILES for 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine is CC(Br)CN(C)C/C=C/Cl.
What is the InChIKey of 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine?
The InChIKey is WGSAGVOJTMJVDD-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H13BrClN/c1-7(8)6-10(2)5-3-4-9/h3-4,7H,5-6H2,1-2H3/b4-3+.
What are the key properties of 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine?
2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine has a molecular weight of 226.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-3-chloroprop-2-enyl]-N-methylpropan-1-amine is sourced from PubChem (CID 107901100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).