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

C13H16ClN — CID 114977880

IUPAC1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C13H16ClN/c1-4-6-13(15-5-2)12-9-11(14)8-7-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyCZLNGIDJKXZRKN-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.32
Rot. Bonds4

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

1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114977880) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114977880
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C13H16ClN/c1-4-6-13(15-5-2)12-9-11(14)8-7-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyCZLNGIDJKXZRKN-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
1-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 82883080
1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624
1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 104992924
1-(5-chloro-2-methylphenyl)pent-4-ynylhydrazine
CID 105308015
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine
CID 104987125
1-(5-chloro-2-methylphenyl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051262
2-(2-bromophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 115787466
2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 107891773
2-(2-chloro-5-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 102622916

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine (CID 114977880) is 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is CZLNGIDJKXZRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-4-6-13(15-5-2)12-9-11(14)8-7-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.32, 4 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-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114977880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).