(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol

C21H20ClNO — CID 129396698

IUPAC(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
SMILESO[C@@H](C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20ClNO/c22-18-11-13-19(14-12-18)23-20(16-7-3-1-4-8-16)15-21(24)17-9-5-2-6-10-17/h1-14,20-21,23-24H,15H2/t20-,21+/m1/s1
InChIKeyIKORDPJNLNHIKI-RTWAWAEBSA-N
MW337.85 g/mol
LogP5.62
Rot. Bonds6

About (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol

(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol (PubChem CID 129396698) has the molecular formula C21H20ClNO and a molecular weight of 337.85 g/mol. Its IUPAC name is (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
PubChem CID129396698
Molecular FormulaC21H20ClNO
Molecular Weight337.85 g/mol
Exact Mass337.12
IUPAC Name(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol
SMILESO[C@@H](C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20ClNO/c22-18-11-13-19(14-12-18)23-20(16-7-3-1-4-8-16)15-21(24)17-9-5-2-6-10-17/h1-14,20-21,23-24H,15H2/t20-,21+/m1/s1
InChIKeyIKORDPJNLNHIKI-RTWAWAEBSA-N
XLogP5.62
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.85
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-ol
CID 132593923
1-(4-chlorophenyl)-3-(4-ethylanilino)-3-phenylpropan-1-ol
CID 132590791
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
3-(4-bromoanilino)-3-(4-bromophenyl)-1-phenylpropan-1-ol
CID 132593927
3-(3-chloroanilino)-1,3-bis(4-chlorophenyl)propan-1-ol
CID 132590818
4-[[1-(4-chlorophenyl)-3-hydroxy-3-(4-hydroxyphenyl)propyl]amino]benzoic acid
CID 141204468
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-ol
CID 132590804
1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-ol
CID 132591942
4-chloro-N-[(1R,3S)-3-hydroxy-1,3-diphenylpropyl]benzamide
CID 11024937
3-(4-chloroanilino)-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)propan-1-ol
CID 132591979
3-(4-bromophenyl)-1-(4-chlorophenyl)-3-(4-nitroanilino)propan-1-ol
CID 132590823
3-(4-bromoanilino)-1-(4-bromophenyl)-3-(4-propan-2-ylphenyl)propan-1-ol
CID 132592769

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol?
The IUPAC name of (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol (CID 129396698) is (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol.
What is the SMILES notation for (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol?
The canonical SMILES for (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol is O[C@@H](C[C@@H](Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol?
The InChIKey is IKORDPJNLNHIKI-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H20ClNO/c22-18-11-13-19(14-12-18)23-20(16-7-3-1-4-8-16)15-21(24)17-9-5-2-6-10-17/h1-14,20-21,23-24H,15H2/t20-,21+/m1/s1.
What are the key properties of (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol?
(1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol has a molecular weight of 337.85 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(4-chloroanilino)-1,3-diphenylpropan-1-ol is sourced from PubChem (CID 129396698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).