3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol

C12H18ClNO — CID 81352452

IUPAC3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol
SMILESCC(O)C(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-8(10(3)15)14-9(2)11-4-6-12(13)7-5-11/h4-10,14-15H,1-3H3/t8?,9-,10?/m0/s1
InChIKeyJYHNYXOYZLPEDD-KYHHOPLUSA-N
MW227.73 g/mol
LogP2.76
Rot. Bonds4

About 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol

3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol (PubChem CID 81352452) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol.

Molecular Properties

Compound Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol
PubChem CID81352452
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol
SMILESCC(O)C(C)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-8(10(3)15)14-9(2)11-4-6-12(13)7-5-11/h4-10,14-15H,1-3H3/t8?,9-,10?/m0/s1
InChIKeyJYHNYXOYZLPEDD-KYHHOPLUSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butan-2-ol
CID 81347681
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-methylpentan-2-amine
CID 81352829
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 81359219
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81348104
(2R)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-methylbutan-1-ol
CID 124511733
N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
CID 104865305
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
2-[1-(4-chlorophenyl)ethylamino]-3-methylbutan-1-ol;hydrochloride
CID 122360330
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol?
The IUPAC name of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol (CID 81352452) is 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol.
What is the SMILES notation for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol?
The canonical SMILES for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol is CC(O)C(C)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol?
The InChIKey is JYHNYXOYZLPEDD-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(10(3)15)14-9(2)11-4-6-12(13)7-5-11/h4-10,14-15H,1-3H3/t8?,9-,10?/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol?
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol has a molecular weight of 227.73 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-2-ol is sourced from PubChem (CID 81352452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).