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

C12H14ClN — CID 104865305

IUPACN-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)N[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h1,5-10,14H,2-3H3/t9?,10-/m1/s1
InChIKeyHOGAWFZGTFZPKC-QVDQXJPCSA-N
MW207.70 g/mol
LogP3.01
Rot. Bonds3

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

N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine (PubChem CID 104865305) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
PubChem CID104865305
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC NameN-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)N[C@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h1,5-10,14H,2-3H3/t9?,10-/m1/s1
InChIKeyHOGAWFZGTFZPKC-QVDQXJPCSA-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

(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
N-[1-(4-chlorophenyl)ethyl]hex-1-yn-3-amine
CID 103520524
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 114415090
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81348104
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol
CID 81352452
N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
CID 114415397
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
(1R)-1-(4-chlorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 81355519
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine (CID 104865305) is N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine is C#CC(C)N[C@H](C)c1ccc(Cl)cc1.
What is the InChIKey of N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine?
The InChIKey is HOGAWFZGTFZPKC-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H14ClN/c1-4-9(2)14-10(3)11-5-7-12(13)8-6-11/h1,5-10,14H,2-3H3/t9?,10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine?
N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-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-(4-chlorophenyl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 104865305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).