N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine

C12H14BrN — CID 115865718

IUPACN-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h5-8,10,14H,9H2,1-2H3
InChIKeyQKPAONOKZIUAEM-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.12
Rot. Bonds3

About N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine

N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine (PubChem CID 115865718) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
PubChem CID115865718
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC NameN-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1ccccc1Br
InChIInChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h5-8,10,14H,9H2,1-2H3
InChIKeyQKPAONOKZIUAEM-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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-bromo-2-hex-4-yn-2-ylbenzene
CID 83924125
N-[1-(2-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
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N-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
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N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492
N-[1-(2-bromophenyl)ethyl]-2-ethylbutan-1-amine
CID 43223398
3-[1-(2-bromophenyl)ethylamino]-1,1-difluoropropan-2-ol
CID 103787908
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083
2-[1-(2-bromophenyl)ethylamino]ethanesulfonamide
CID 43551890
N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
CID 81383416
N-[(1R)-1-(2-bromophenyl)ethyl]hexan-1-amine
CID 29285129
(1S)-1-(2-bromophenyl)-N-[(3,4-dibromophenyl)methyl]ethanamine
CID 104865453
N-[(1R)-1-(2-bromophenyl)ethyl]-3-methylbut-3-en-1-amine
CID 104926848

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine (CID 115865718) is N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine?
The InChIKey is QKPAONOKZIUAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-4-9-14-10(2)11-7-5-6-8-12(11)13/h5-8,10,14H,9H2,1-2H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine?
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine has a molecular weight of 252.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 115865718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).