N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine

C7H13BrClN — CID 106440126

IUPACN-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNC(C)CBr
InChIInChI=1S/C7H13BrClN/c1-6(4-9)5-10-7(2)3-8/h4,7,10H,3,5H2,1-2H3
InChIKeyGTIWCCCQMHXFIL-UHFFFAOYSA-N
MW226.54 g/mol
LogP2.50
Rot. Bonds4

About N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine

N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine (PubChem CID 106440126) has the molecular formula C7H13BrClN and a molecular weight of 226.54 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine
PubChem CID106440126
Molecular FormulaC7H13BrClN
Molecular Weight226.54 g/mol
Exact Mass224.99
IUPAC NameN-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNC(C)CBr
InChIInChI=1S/C7H13BrClN/c1-6(4-9)5-10-7(2)3-8/h4,7,10H,3,5H2,1-2H3
InChIKeyGTIWCCCQMHXFIL-UHFFFAOYSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-2-methylprop-2-enyl)amino]propan-1-ol
CID 106437749
4-[(3-chloro-2-methylprop-2-enyl)amino]pentan-1-ol
CID 106437903
2-[(3-chloro-2-methylprop-2-enyl)amino]-N-methylpropanamide
CID 106437577
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutan-1-ol
CID 106438226
2-[(3-chloro-2-methylprop-2-enyl)amino]-N,N-diethylpropanamide
CID 106438046
2-[(3-chloro-2-methylprop-2-enyl)amino]-3-methylbutanoic acid
CID 106439197
N-(1-bromopropan-2-yl)-3-methylbut-2-en-1-amine
CID 107901343
3-chloro-N-[(1R)-1-cyclohexylethyl]-2-methylprop-2-en-1-amine
CID 106437955
(E)-3-chloro-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437925
N-(3-chloro-2-methylprop-2-enyl)-1-methylsulfanylbutan-2-amine
CID 106438115
methyl 2-[(3-chloro-2-methylprop-2-enyl)amino]-4-methylpentanoate
CID 106437639
(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437933

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine?
The IUPAC name of N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine (CID 106440126) is N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine?
The canonical SMILES for N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine is CC(=CCl)CNC(C)CBr.
What is the InChIKey of N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine?
The InChIKey is GTIWCCCQMHXFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrClN/c1-6(4-9)5-10-7(2)3-8/h4,7,10H,3,5H2,1-2H3.
What are the key properties of N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine?
N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine has a molecular weight of 226.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3-chloro-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106440126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).