N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine

C15H20ClN — CID 114189892

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
SMILESC[C@@H](NCC#CC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClN/c1-12(13-7-5-8-14(16)11-13)17-10-6-9-15(2,3)4/h5,7-8,11-12,17H,10H2,1-4H3/t12-/m1/s1
InChIKeyCSBBEISDNDQZHW-GFCCVEGCSA-N
MW249.78 g/mol
LogP4.04
Rot. Bonds3

About N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine

N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine (PubChem CID 114189892) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
PubChem CID114189892
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine
SMILESC[C@@H](NCC#CC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C15H20ClN/c1-12(13-7-5-8-14(16)11-13)17-10-6-9-15(2,3)4/h5,7-8,11-12,17H,10H2,1-4H3/t12-/m1/s1
InChIKeyCSBBEISDNDQZHW-GFCCVEGCSA-N
XLogP4.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 54.04
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

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N-[1-(3-chlorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460838
[1-(3-chlorophenyl)ethylamino]methanethiol
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1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
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6-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
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3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
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CID 81371851

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine (CID 114189892) is N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine is C[C@@H](NCC#CC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine?
The InChIKey is CSBBEISDNDQZHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20ClN/c1-12(13-7-5-8-14(16)11-13)17-10-6-9-15(2,3)4/h5,7-8,11-12,17H,10H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine?
N-[(1R)-1-(3-chlorophenyl)ethyl]-4,4-dimethylpent-2-yn-1-amine has a molecular weight of 249.78 g/mol, XLogP of 4.04, 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]-4,4-dimethylpent-2-yn-1-amine is sourced from PubChem (CID 114189892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).