1-(3-bromophenyl)-N-methylpent-4-yn-2-amine

C12H14BrN — CID 62234429

IUPAC1-(3-bromophenyl)-N-methylpent-4-yn-2-amine
SMILESC#CCC(Cc1cccc(Br)c1)NC
InChIInChI=1S/C12H14BrN/c1-3-5-12(14-2)9-10-6-4-7-11(13)8-10/h1,4,6-8,12,14H,5,9H2,2H3
InChIKeyIONDWGZOOJEWCY-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.60
Rot. Bonds4

About 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine

1-(3-bromophenyl)-N-methylpent-4-yn-2-amine (PubChem CID 62234429) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methylpent-4-yn-2-amine
PubChem CID62234429
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name1-(3-bromophenyl)-N-methylpent-4-yn-2-amine
SMILESC#CCC(Cc1cccc(Br)c1)NC
InChIInChI=1S/C12H14BrN/c1-3-5-12(14-2)9-10-6-4-7-11(13)8-10/h1,4,6-8,12,14H,5,9H2,2H3
InChIKeyIONDWGZOOJEWCY-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.60
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-bromophenyl)-N-methylhex-4-yn-2-amine
CID 62310795
1-(4-bromophenyl)-N-methylpent-4-yn-2-amine
CID 62234248
1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131430
1-(3-bromophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 60819594
1-(3,4-difluorophenyl)-N-methylpent-4-yn-2-amine
CID 114977659
1-(3-bromophenyl)-N-methyl-3-(2-methylphenyl)propan-2-amine
CID 60819427
1-(3-bromophenyl)-N-methyl-3-pyridin-3-ylpropan-2-amine
CID 62550846
1-(3-bromophenyl)-3-(furan-3-yl)-N-methylpropan-2-amine
CID 83176008
1-(3-bromophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115789167
1-(3-bromophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 82806063
1-(3-bromophenyl)-3-(3-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 55095600
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 103039859

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine (CID 62234429) is 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine is C#CCC(Cc1cccc(Br)c1)NC.
What is the InChIKey of 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine?
The InChIKey is IONDWGZOOJEWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-3-5-12(14-2)9-10-6-4-7-11(13)8-10/h1,4,6-8,12,14H,5,9H2,2H3.
What are the key properties of 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine?
1-(3-bromophenyl)-N-methylpent-4-yn-2-amine has a molecular weight of 252.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-methylpent-4-yn-2-amine is sourced from PubChem (CID 62234429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).