3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine

C9H7BrClN — CID 151348570

IUPAC3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClN/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-4,6H,5,12H2
InChIKeyOLZPVQPLCFAOLJ-UHFFFAOYSA-N
MW244.52 g/mol
LogP2.41
Rot. Bonds

About 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine

3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine (PubChem CID 151348570) has the molecular formula C9H7BrClN and a molecular weight of 244.52 g/mol. Its IUPAC name is 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
PubChem CID151348570
Molecular FormulaC9H7BrClN
Molecular Weight244.52 g/mol
Exact Mass242.95
IUPAC Name3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1ccc(Br)c(Cl)c1
InChIInChI=1S/C9H7BrClN/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-4,6H,5,12H2
InChIKeyOLZPVQPLCFAOLJ-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
CID 82842179
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
methyl N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]carbamate
CID 62907703
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115986971
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801178
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
CID 62907707
2-[[4-(3-aminoprop-1-ynyl)-2-chlorophenyl]sulfonyl-methylamino]-N-methylacetamide
CID 60846042

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine (CID 151348570) is 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine is NCC#Cc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine?
The InChIKey is OLZPVQPLCFAOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN/c10-8-4-3-7(2-1-5-12)6-9(8)11/h3-4,6H,5,12H2.
What are the key properties of 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine?
3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine has a molecular weight of 244.52 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 151348570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).