(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol

C12H18ClNO2 — CID 101431798

IUPAC(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
SMILESCC(CO)N[C@@H](C)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(7-15)14-9(2)12(16)10-4-3-5-11(13)6-10/h3-6,8-9,12,14-16H,7H2,1-2H3/t8?,9-,12+/m0/s1
InChIKeyBIQJWYZLBRSFAE-BOFGBJPOSA-N
MW243.73 g/mol
LogP1.73
Rot. Bonds5

About (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol

(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol (PubChem CID 101431798) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
PubChem CID101431798
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
SMILESCC(CO)N[C@@H](C)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(7-15)14-9(2)12(16)10-4-3-5-11(13)6-10/h3-6,8-9,12,14-16H,7H2,1-2H3/t8?,9-,12+/m0/s1
InChIKeyBIQJWYZLBRSFAE-BOFGBJPOSA-N
XLogP1.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-1-(3-chlorophenyl)-2-(methylamino)propan-1-ol;hydrochloride
CID 175665348
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
CID 22943252
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
CID 3027654
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
CID 45039022
(1S,2R)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
CID 45039021
N-[1-(3-chlorophenyl)propyl]-3-methylbutan-2-amine
CID 43131327
(1R,2R)-1-(3-chlorophenyl)-2-methoxypropane-1,3-diol
CID 124673100
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol?
The IUPAC name of (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol (CID 101431798) is (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol.
What is the SMILES notation for (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol?
The canonical SMILES for (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol is CC(CO)N[C@@H](C)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol?
The InChIKey is BIQJWYZLBRSFAE-BOFGBJPOSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8(7-15)14-9(2)12(16)10-4-3-5-11(13)6-10/h3-6,8-9,12,14-16H,7H2,1-2H3/t8?,9-,12+/m0/s1.
What are the key properties of (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol?
(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol has a molecular weight of 243.73 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol is sourced from PubChem (CID 101431798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).