4-(4-chlorophenyl)but-3-yn-1-amine

C10H10ClN — CID 116641356

IUPAC4-(4-chlorophenyl)but-3-yn-1-amine
SMILESNCCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-7H,2,8,12H2
InChIKeySVOQCAXBYJATRA-UHFFFAOYSA-N
MW179.65 g/mol
LogP2.04
Rot. Bonds1

About 4-(4-chlorophenyl)but-3-yn-1-amine

4-(4-chlorophenyl)but-3-yn-1-amine (PubChem CID 116641356) has the molecular formula C10H10ClN and a molecular weight of 179.65 g/mol. Its IUPAC name is 4-(4-chlorophenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)but-3-yn-1-amine
PubChem CID116641356
Molecular FormulaC10H10ClN
Molecular Weight179.65 g/mol
Exact Mass179.05
IUPAC Name4-(4-chlorophenyl)but-3-yn-1-amine
SMILESNCCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-7H,2,8,12H2
InChIKeySVOQCAXBYJATRA-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 52.04
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

3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566
4-(4-fluorophenyl)but-3-yn-1-amine
CID 116641342
1-chloro-4-(4-pent-1-ynylphenyl)benzene
CID 19386294
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
4-[4-(4-chlorophenoxy)phenyl]but-3-yn-1-ol
CID 21322277
4-(4-butan-2-ylphenyl)but-3-yn-1-amine
CID 116641477
4-(4-chlorophenyl)but-3-ynamide
CID 170472446
4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine
CID 116641483
4-[2-(4-chlorophenyl)ethynyl]aniline
CID 10609365
but-3-yn-1-amine;ethanamine;ethane;methane;4-(4-methylphenyl)but-3-yn-1-amine;1,4-xylene
CID 157061840
4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-3-yn-1-amine
CID 116641482
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)but-3-yn-1-amine?
The IUPAC name of 4-(4-chlorophenyl)but-3-yn-1-amine (CID 116641356) is 4-(4-chlorophenyl)but-3-yn-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)but-3-yn-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)but-3-yn-1-amine is NCCC#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)but-3-yn-1-amine?
The InChIKey is SVOQCAXBYJATRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-7H,2,8,12H2.
What are the key properties of 4-(4-chlorophenyl)but-3-yn-1-amine?
4-(4-chlorophenyl)but-3-yn-1-amine has a molecular weight of 179.65 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)but-3-yn-1-amine is sourced from PubChem (CID 116641356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).