1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine

C15H20ClN — CID 115819640

IUPAC1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H20ClN/c1-4-6-7-15(17-10-5-2)13-8-9-14(16)12(3)11-13/h8-9,11,15,17H,5,7,10H2,1-3H3
InChIKeyCTFOFLVEXAQUCC-UHFFFAOYSA-N
MW249.78 g/mol
LogP4.10
Rot. Bonds5

About 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine

1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine (PubChem CID 115819640) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
PubChem CID115819640
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1ccc(Cl)c(C)c1
InChIInChI=1S/C15H20ClN/c1-4-6-7-15(17-10-5-2)13-8-9-14(16)12(3)11-13/h8-9,11,15,17H,5,7,10H2,1-3H3
InChIKeyCTFOFLVEXAQUCC-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 54.10
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-propylpent-3-yn-1-amine
CID 114330852
1-(4-chloro-3-methylphenyl)-N-propylpent-4-yn-1-amine
CID 115859351
1-(4-chloro-3-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 105028203
1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
CID 115833499
N-[1-(4-chloro-3-methylphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013219
1-(3,4-diethoxyphenyl)-N-propylpent-3-yn-1-amine
CID 115819147
1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
CID 115820022
1-(4-chloro-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054934
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
1-(4-chloro-3-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024069
1-(4-chloro-3-methylphenyl)-2-methyl-N-propylpropan-1-amine
CID 114978573
1-(3-chlorothiophen-2-yl)-N-propylpent-3-yn-1-amine
CID 115819887

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine (CID 115819640) is 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine is CC#CCC(NCCC)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine?
The InChIKey is CTFOFLVEXAQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c1-4-6-7-15(17-10-5-2)13-8-9-14(16)12(3)11-13/h8-9,11,15,17H,5,7,10H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine?
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine has a molecular weight of 249.78 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine is sourced from PubChem (CID 115819640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).