1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine

C10H10BrN — CID 104995623

IUPAC1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C10H10BrN/c1-3-10(12)8-4-7(2)5-9(11)6-8/h1,4-6,10H,12H2,2H3
InChIKeyGLAPYPUITQWJEJ-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.39
Rot. Bonds1

About 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine

1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine (PubChem CID 104995623) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine
PubChem CID104995623
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine
SMILESC#CC(N)c1cc(C)cc(Br)c1
InChIInChI=1S/C10H10BrN/c1-3-10(12)8-4-7(2)5-9(11)6-8/h1,4-6,10H,12H2,2H3
InChIKeyGLAPYPUITQWJEJ-UHFFFAOYSA-N
XLogP2.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.39
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

1-(3-chloro-5-methylphenyl)prop-2-yn-1-amine
CID 104995945
(1R)-1-(3-bromo-5-methylphenyl)prop-2-en-1-amine
CID 130663763
(3-bromo-5-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 104851102
(2S)-2-amino-2-(3-bromo-5-methylphenyl)acetic acid
CID 130864981
(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methanamine
CID 104851096
1-(3-bromo-5-methylphenyl)ethanol
CID 84680750
1-bromo-3-(1-chloroethyl)-5-methylbenzene
CID 130132226
(3-bromo-5-methylphenyl)-cyclobutylmethanamine
CID 112631023
1-(3-bromo-5-methylphenyl)hex-5-ynylhydrazine
CID 105333345
(3-bromo-5-methylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanamine
CID 106877289
(3-bromo-5-methylphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 104851108
(3-bromo-5-methylphenyl)-(3,5-difluorophenyl)methanol
CID 115793225

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine?
The IUPAC name of 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine (CID 104995623) is 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine is C#CC(N)c1cc(C)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine?
The InChIKey is GLAPYPUITQWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-3-10(12)8-4-7(2)5-9(11)6-8/h1,4-6,10H,12H2,2H3.
What are the key properties of 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine?
1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine has a molecular weight of 224.10 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 104995623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).