1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine

C14H18BrN — CID 105033715

IUPAC1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(Br)cc1C
InChIInChI=1S/C14H18BrN/c1-4-5-6-7-14(16-3)13-9-8-12(15)10-11(13)2/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyWOYRQKOXFWKBMM-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine

1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine (PubChem CID 105033715) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
PubChem CID105033715
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC Name1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
SMILESC#CCCCC(NC)c1ccc(Br)cc1C
InChIInChI=1S/C14H18BrN/c1-4-5-6-7-14(16-3)13-9-8-12(15)10-11(13)2/h1,8-10,14,16H,5-7H2,2-3H3
InChIKeyWOYRQKOXFWKBMM-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-N-methyldecan-1-amine
CID 115831324
1-(4-bromo-2-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105054811
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033738
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 63642769
1-(2-bromo-5-fluorophenyl)-N-methylhex-5-yn-1-amine
CID 105033728
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799337
N-methyl-1-(2,4,6-trimethylphenyl)hex-5-yn-1-amine
CID 105033708
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(2,5-dibromophenyl)hex-5-ynylhydrazine
CID 105333449
1-(5-bromo-2-methylphenyl)-N-methylheptan-1-amine
CID 115833849
N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
CID 63657700

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine (CID 105033715) is 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine is C#CCCCC(NC)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine?
The InChIKey is WOYRQKOXFWKBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-5-6-7-14(16-3)13-9-8-12(15)10-11(13)2/h1,8-10,14,16H,5-7H2,2-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine?
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine has a molecular weight of 280.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine is sourced from PubChem (CID 105033715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).