(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine

C9H8ClN — CID 97000228

IUPAC(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine
SMILESC#C[C@H](N)c1ccccc1Cl
InChIInChI=1S/C9H8ClN/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,9H,11H2/t9-/m0/s1
InChIKeyAPFZCIZITVJMBT-VIFPVBQESA-N
MW165.62 g/mol
LogP1.97
Rot. Bonds1

About (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine

(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine (PubChem CID 97000228) has the molecular formula C9H8ClN and a molecular weight of 165.62 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine
PubChem CID97000228
Molecular FormulaC9H8ClN
Molecular Weight165.62 g/mol
Exact Mass165.03
IUPAC Name(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine
SMILESC#C[C@H](N)c1ccccc1Cl
InChIInChI=1S/C9H8ClN/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,9H,11H2/t9-/m0/s1
InChIKeyAPFZCIZITVJMBT-VIFPVBQESA-N
XLogP1.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 51.97
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-fluorophenyl)prop-2-yn-1-amine
CID 114885910
1-(3-chloro-2-pyridinyl)prop-2-yn-1-amine
CID 103443721
(1R)-1-(4-chloro-2-fluorophenyl)prop-2-yn-1-amine
CID 97000239
(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-yn-1-amine
CID 164564284
1-(2,3-dichlorophenyl)but-3-yn-1-amine
CID 87596872
(1S)-1-(2-chlorophenyl)-2-methylsulfonylethanamine
CID 94451404
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
1-(2,5-dichlorothiophen-3-yl)prop-2-yn-1-amine
CID 107968460
2-(2-chlorophenyl)-2-fluoroacetamide
CID 115017416
[(S)-amino-(2-chlorophenyl)methyl]phosphonic acid
CID 101067310
[chloro-(2-chlorophenyl)methyl]hydrazine
CID 70089531
(2-chlorophenyl)-(4-iodophenyl)methanamine
CID 115800922

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine?
The IUPAC name of (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine (CID 97000228) is (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine is C#C[C@H](N)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine?
The InChIKey is APFZCIZITVJMBT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H8ClN/c1-2-9(11)7-5-3-4-6-8(7)10/h1,3-6,9H,11H2/t9-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine?
(1S)-1-(2-chlorophenyl)prop-2-yn-1-amine has a molecular weight of 165.62 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 97000228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).