3-(4-chloroanilino)propane-1,2-diol

C9H12ClNO2 — CID 76891534

IUPAC3-(4-chloroanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,11-13H,5-6H2
InChIKeyQUQSFVWHAIZLDA-UHFFFAOYSA-N
MW201.65 g/mol
LogP1.11
Rot. Bonds4

About 3-(4-chloroanilino)propane-1,2-diol

3-(4-chloroanilino)propane-1,2-diol (PubChem CID 76891534) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 3-(4-chloroanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-chloroanilino)propane-1,2-diol
PubChem CID76891534
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name3-(4-chloroanilino)propane-1,2-diol
SMILESOCC(O)CNc1ccc(Cl)cc1
InChIInChI=1S/C9H12ClNO2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,11-13H,5-6H2
InChIKeyQUQSFVWHAIZLDA-UHFFFAOYSA-N
XLogP1.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-dichlorophenyl)anilino]propane-1,2-diol
CID 168593759
[4-(2,3-dihydroxypropylamino)phenyl]boronic acid
CID 168597172
2-[(4-chloroanilino)methyl]butan-1-ol
CID 15086649
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
3-(4-fluoro-3-iodoanilino)propane-1,2-diol
CID 168597274
1-(butylamino)-3-(4-chloroanilino)propan-2-ol
CID 3030953
2-[4-(2,3-dihydroxypropylamino)phenyl]acetic acid
CID 82095820
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
3-[4-(1-phenylethenyl)anilino]propane-1,2-diol
CID 168594472
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)propane-1,2-diol?
The IUPAC name of 3-(4-chloroanilino)propane-1,2-diol (CID 76891534) is 3-(4-chloroanilino)propane-1,2-diol.
What is the SMILES notation for 3-(4-chloroanilino)propane-1,2-diol?
The canonical SMILES for 3-(4-chloroanilino)propane-1,2-diol is OCC(O)CNc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)propane-1,2-diol?
The InChIKey is QUQSFVWHAIZLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c10-7-1-3-8(4-2-7)11-5-9(13)6-12/h1-4,9,11-13H,5-6H2.
What are the key properties of 3-(4-chloroanilino)propane-1,2-diol?
3-(4-chloroanilino)propane-1,2-diol has a molecular weight of 201.65 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)propane-1,2-diol is sourced from PubChem (CID 76891534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).