1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine

C12H14BrN — CID 62234979

IUPAC1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-7-12(14-4-2)10-8-5-6-9-11(10)13/h1,5-6,8-9,12,14H,4,7H2,2H3
InChIKeyGNRCYNOZEPBLFV-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.12
Rot. Bonds4

About 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine

1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 62234979) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID62234979
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-7-12(14-4-2)10-8-5-6-9-11(10)13/h1,5-6,8-9,12,14H,4,7H2,2H3
InChIKeyGNRCYNOZEPBLFV-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.12
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-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
N-ethyl-1-(2-methyl-3-pyridinyl)but-3-yn-1-amine
CID 105077584
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(2-bromophenyl)-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 63415000
1-(2-bromophenyl)-N-ethyl-2-(4-ethylphenyl)ethanamine
CID 63417123
1-(2-bromophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63417467
N-ethyl-1-quinoxalin-5-ylbut-3-yn-1-amine
CID 105077278
N-[(1R)-1-(2-bromophenyl)but-3-ynyl]-4-methylbenzenesulfonamide
CID 154710736
1-(2-bromophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 114209930
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine (CID 62234979) is 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is GNRCYNOZEPBLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-7-12(14-4-2)10-8-5-6-9-11(10)13/h1,5-6,8-9,12,14H,4,7H2,2H3.
What are the key properties of 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine?
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 252.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 62234979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).