1-(2-chloro-4-methylphenyl)but-3-yn-1-amine

C11H12ClN — CID 106856843

IUPAC1-(2-chloro-4-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H12ClN/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11H,4,13H2,2H3
InChIKeyKKGZQRCDFDALDY-UHFFFAOYSA-N
MW193.68 g/mol
LogP2.67
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine

1-(2-chloro-4-methylphenyl)but-3-yn-1-amine (PubChem CID 106856843) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)but-3-yn-1-amine
PubChem CID106856843
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name1-(2-chloro-4-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1ccc(C)cc1Cl
InChIInChI=1S/C11H12ClN/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11H,4,13H2,2H3
InChIKeyKKGZQRCDFDALDY-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 52.67
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-(2-chloro-4-methylphenyl)but-3-yn-1-ol
CID 106859596
1-(2-chloro-4-methylphenyl)-N-methylbut-3-yn-1-amine
CID 106856847
1-(2-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 106791601
1-(2-chloro-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanamine
CID 106857196
(1S)-1-(2-chloro-4-methylphenyl)-3-methylbutan-1-amine
CID 99737671
(1S)-1-(2-chloro-4-methylphenyl)ethanamine
CID 96956130
1-(2,3-dichlorophenyl)but-3-yn-1-amine
CID 87596872
(1R)-1-(2-chloro-4-methylphenyl)-2-methylpropan-1-amine
CID 55273772
1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106867036
1-(2-chloro-4-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106865980
1-(2-chloro-4-methylphenyl)-2-naphthalen-2-ylethanamine
CID 106861532
(1S)-1-(2-chloro-4-methylphenyl)-2,2,2-trifluoroethanamine
CID 66511493

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine (CID 106856843) is 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine is C#CCC(N)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine?
The InChIKey is KKGZQRCDFDALDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-3-4-11(13)9-6-5-8(2)7-10(9)12/h1,5-7,11H,4,13H2,2H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine?
1-(2-chloro-4-methylphenyl)but-3-yn-1-amine has a molecular weight of 193.68 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 106856843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).