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

C13H16BrN — CID 62310795

IUPAC1-(3-bromophenyl)-N-methylhex-4-yn-2-amine
SMILESCC#CCC(Cc1cccc(Br)c1)NC
InChIInChI=1S/C13H16BrN/c1-3-4-8-13(15-2)10-11-6-5-7-12(14)9-11/h5-7,9,13,15H,8,10H2,1-2H3
InChIKeyKSQRZAUFXSIQDB-UHFFFAOYSA-N
MW266.18 g/mol
LogP2.99
Rot. Bonds4

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

1-(3-bromophenyl)-N-methylhex-4-yn-2-amine (PubChem CID 62310795) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-methylhex-4-yn-2-amine
PubChem CID62310795
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name1-(3-bromophenyl)-N-methylhex-4-yn-2-amine
SMILESCC#CCC(Cc1cccc(Br)c1)NC
InChIInChI=1S/C13H16BrN/c1-3-4-8-13(15-2)10-11-6-5-7-12(14)9-11/h5-7,9,13,15H,8,10H2,1-2H3
InChIKeyKSQRZAUFXSIQDB-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 52.99
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-methylpent-4-yn-2-amine
CID 62234429
N-methyl-1-phenylhex-4-yn-2-amine
CID 62310382
1-(3-methoxyphenyl)-N-methylhex-4-yn-2-amine
CID 62309396
1-(3-bromophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65131430
1-(3-bromophenyl)-N,4,6,6-tetramethylheptan-2-amine
CID 115789167
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-methyl-3-(2-methylphenyl)propan-2-amine
CID 60819427
N-methyl-1-pyridin-4-ylhex-4-yn-2-amine
CID 62551577
1-(3-bromophenyl)-3-(2-chlorophenyl)-N-methylpropan-2-amine
CID 60819594
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-methylhex-4-yn-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine (CID 62310795) is 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine is CC#CCC(Cc1cccc(Br)c1)NC.
What is the InChIKey of 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine?
The InChIKey is KSQRZAUFXSIQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-3-4-8-13(15-2)10-11-6-5-7-12(14)9-11/h5-7,9,13,15H,8,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-N-methylhex-4-yn-2-amine?
1-(3-bromophenyl)-N-methylhex-4-yn-2-amine has a molecular weight of 266.18 g/mol, XLogP of 2.99, 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-methylhex-4-yn-2-amine is sourced from PubChem (CID 62310795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).