1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine

C15H19BrClN — CID 114190566

IUPAC1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine
SMILESCNC(CC#CC(C)(C)C)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H19BrClN/c1-15(2,3)7-5-6-14(18-4)11-8-12(16)10-13(17)9-11/h8-10,14,18H,6H2,1-4H3
InChIKeyUZDLGYPQNCDJGQ-UHFFFAOYSA-N
MW328.68 g/mol
LogP4.80
Rot. Bonds3

About 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine

1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine (PubChem CID 114190566) has the molecular formula C15H19BrClN and a molecular weight of 328.68 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine
PubChem CID114190566
Molecular FormulaC15H19BrClN
Molecular Weight328.68 g/mol
Exact Mass327.04
IUPAC Name1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine
SMILESCNC(CC#CC(C)(C)C)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H19BrClN/c1-15(2,3)7-5-6-14(18-4)11-8-12(16)10-13(17)9-11/h8-10,14,18H,6H2,1-4H3
InChIKeyUZDLGYPQNCDJGQ-UHFFFAOYSA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 54.80
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-bromo-5-chlorophenyl)-N-methyl-2-propan-2-yloxyethanamine
CID 107946370
1-(3-bromo-5-chlorophenyl)-N-methyl-2-phenylethanamine
CID 114019196
1-(3-bromo-5-chlorophenyl)-N-methylhex-5-en-1-amine
CID 107945974
1-(3-bromo-5-chlorophenyl)-2-(2-chlorophenyl)-N-methylethanamine
CID 107945139
1-(3-bromo-5-chlorophenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 107945284
1-(3-bromo-5-chlorophenyl)-2-(4-chloro-2-fluorophenyl)-N-methylethanamine
CID 107946978
1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 107944942
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(3-methylphenyl)ethanamine
CID 107945076
1-(3-bromo-5-chlorophenyl)-3-ethyl-N-methylheptan-1-amine
CID 107945200
1-(3-bromo-5-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 107946074
1-(3-bromo-5-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 107946919
1-(3-bromo-5-chlorophenyl)-N-methyl-2-(2-nitrophenyl)ethanamine
CID 107955239

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine (CID 114190566) is 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine is CNC(CC#CC(C)(C)C)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine?
The InChIKey is UZDLGYPQNCDJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN/c1-15(2,3)7-5-6-14(18-4)11-8-12(16)10-13(17)9-11/h8-10,14,18H,6H2,1-4H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine?
1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine has a molecular weight of 328.68 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine is sourced from PubChem (CID 114190566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).