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

C13H16ClN — CID 115820022

IUPAC1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClN/c1-4-5-6-13(15-3)11-8-7-10(2)12(14)9-11/h7-9,13,15H,6H2,1-3H3
InChIKeyWNQFYVVSUOSAGM-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.32
Rot. Bonds3

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

1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine (PubChem CID 115820022) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
PubChem CID115820022
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClN/c1-4-5-6-13(15-3)11-8-7-10(2)12(14)9-11/h7-9,13,15H,6H2,1-3H3
InChIKeyWNQFYVVSUOSAGM-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.32
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-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107992287
1-(3-chloro-4-methylphenyl)-N,4-dimethylpentan-1-amine
CID 115834684
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
CID 115819640
1-(3,4-dichlorophenyl)pent-3-ynylhydrazine
CID 105257080
1-(3,4-dichlorophenyl)-N-methylhex-4-yn-1-amine
CID 104807089
1-(3-chloro-4-methylphenyl)-4-methoxy-N,3-dimethylbutan-1-amine
CID 107562065
1-(3-chloro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 115845717
1-(3-chloro-4-methylphenyl)-N-methyl-2-(2-methylphenyl)sulfanylethanamine
CID 107560397
1-(3-chloro-4-methylphenyl)-2-cyclohexyl-N-methylethanamine
CID 115842241
N-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-yn-1-amine
CID 115819277
1-(3-chloro-4-methylphenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 63195375
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpent-3-yn-1-amine
CID 115819330

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine (CID 115820022) is 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine is CC#CCC(NC)c1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine?
The InChIKey is WNQFYVVSUOSAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-4-5-6-13(15-3)11-8-7-10(2)12(14)9-11/h7-9,13,15H,6H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine?
1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-N-methylpent-3-yn-1-amine is sourced from PubChem (CID 115820022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).