1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine

C16H22BrN — CID 114330852

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H22BrN/c1-5-7-8-15(18-9-6-2)14-10-12(3)16(17)13(4)11-14/h10-11,15,18H,6,8-9H2,1-4H3
InChIKeyDVZMINOOFAWZPV-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.52
Rot. Bonds5

About 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine

1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine (PubChem CID 114330852) has the molecular formula C16H22BrN and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
PubChem CID114330852
Molecular FormulaC16H22BrN
Molecular Weight308.26 g/mol
Exact Mass307.09
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C16H22BrN/c1-5-7-8-15(18-9-6-2)14-10-12(3)16(17)13(4)11-14/h10-11,15,18H,6,8-9H2,1-4H3
InChIKeyDVZMINOOFAWZPV-UHFFFAOYSA-N
XLogP4.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.52
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-(4-bromo-3,5-dimethylphenyl)-N-propylpropan-1-amine
CID 114330802
1-(5-bromothiophen-3-yl)-N-propylpent-3-yn-1-amine
CID 105112636
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
CID 115819640
1-(4-bromo-3,5-dimethylphenyl)-3-methyl-N-propylpentan-1-amine
CID 114330805
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
CID 115819147
N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine
CID 115819841
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
CID 115819947
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 114330797
N-[1-(4-bromo-3,5-dimethylphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107051286

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine (CID 114330852) is 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine is CC#CCC(NCCC)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine?
The InChIKey is DVZMINOOFAWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN/c1-5-7-8-15(18-9-6-2)14-10-12(3)16(17)13(4)11-14/h10-11,15,18H,6,8-9H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine?
1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine has a molecular weight of 308.26 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine is sourced from PubChem (CID 114330852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).