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

C12H18ClNO — CID 28723516

IUPAC(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-3-12(8-15)14-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyQTNGUMZDJOJKGK-CABZTGNLSA-N
MW227.74 g/mol
LogP2.76
Rot. Bonds5

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

(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol (PubChem CID 28723516) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
PubChem CID28723516
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
SMILESCC[C@@H](CO)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNO/c1-3-12(8-15)14-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9-,12-/m0/s1
InChIKeyQTNGUMZDJOJKGK-CABZTGNLSA-N
XLogP2.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
(2S)-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butan-1-ol
CID 28724284
N-[(1S)-1-(4-chlorophenyl)ethyl]butan-2-amine
CID 81352734
N-[1-(4-chlorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 115899225
(2R)-2-[1-(4-propylphenyl)ethylamino]butan-1-ol
CID 113352326
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-3-amine
CID 81352954
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]butan-1-ol
CID 43207200
(2R)-2-[1-(4-chlorophenyl)butylamino]butan-1-ol
CID 113352309
(2R)-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-methylbutan-1-ol
CID 124511733
1-(4-chlorophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81352929
(2R)-2-[1-(4-methylsulfonylphenyl)ethylamino]butan-1-ol
CID 103922580
(2R)-2-[1-(4-butylphenyl)ethylamino]butan-1-ol
CID 103922455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol?
The IUPAC name of (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol (CID 28723516) is (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol is CC[C@@H](CO)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol?
The InChIKey is QTNGUMZDJOJKGK-CABZTGNLSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-3-12(8-15)14-9(2)10-4-6-11(13)7-5-10/h4-7,9,12,14-15H,3,8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol?
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol has a molecular weight of 227.74 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 28723516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).