N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine

C12H14ClN — CID 81372663

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h5-7,9-10,14H,8H2,1-2H3/t10-/m1/s1
InChIKeyHUXVJAGJBKIKLJ-SNVBAGLBSA-N
MW207.70 g/mol
LogP3.01
Rot. Bonds3

About N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine

N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine (PubChem CID 81372663) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
PubChem CID81372663
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCN[C@H](C)c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h5-7,9-10,14H,8H2,1-2H3/t10-/m1/s1
InChIKeyHUXVJAGJBKIKLJ-SNVBAGLBSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 53.01
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

N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
CID 114189892
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
[1-(3-chlorophenyl)ethylamino]methanethiol
CID 88942824
N-[(1R)-1-(3-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 81372969
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
N-[1-(3-chlorophenyl)ethyl]-2-phenylpropan-1-amine
CID 43080383

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine (CID 81372663) is N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine is CC#CCN[C@H](C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine?
The InChIKey is HUXVJAGJBKIKLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14ClN/c1-3-4-8-14-10(2)11-6-5-7-12(13)9-11/h5-7,9-10,14H,8H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine?
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine has a molecular weight of 207.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 81372663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).