1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine

C14H18ClN — CID 114977026

IUPAC1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1cc(Cl)ccc1C
InChIInChI=1S/C14H18ClN/c1-4-6-14(16-9-5-2)13-10-12(15)8-7-11(13)3/h1,7-8,10,14,16H,5-6,9H2,2-3H3
InChIKeyXCDAZXGVGDTFKT-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.71
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine

1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine (PubChem CID 114977026) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
PubChem CID114977026
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1cc(Cl)ccc1C
InChIInChI=1S/C14H18ClN/c1-4-6-14(16-9-5-2)13-10-12(15)8-7-11(13)3/h1,7-8,10,14,16H,5-6,9H2,2-3H3
InChIKeyXCDAZXGVGDTFKT-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.71
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-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
1-(2-fluoro-4-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977493
1-(5-chloro-2-methylphenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865190
N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115863998
1-(5-chloro-2-fluorophenyl)-N-propylhex-5-yn-1-amine
CID 114886581
1-(5-chloro-2-methylphenyl)pent-4-ynylhydrazine
CID 105308015
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
N-[2-(4-bromothiophen-2-yl)-1-(5-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 115847603
N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
1-(4,5-dimethylthiophen-2-yl)-N-propylbut-3-yn-1-amine
CID 114976847

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine (CID 114977026) is 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine?
The InChIKey is XCDAZXGVGDTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-4-6-14(16-9-5-2)13-10-12(15)8-7-11(13)3/h1,7-8,10,14,16H,5-6,9H2,2-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine?
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine has a molecular weight of 235.76 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 114977026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).