3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol

C12H14ClN3O2 — CID 168593854

IUPAC3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol
SMILESOCC(O)CNc1cc(Cl)ccc1-n1ccnc1
InChIInChI=1S/C12H14ClN3O2/c13-9-1-2-12(16-4-3-14-8-16)11(5-9)15-6-10(18)7-17/h1-5,8,10,15,17-18H,6-7H2
InChIKeyDTNHYDKZSXNSBF-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.29
Rot. Bonds5

About 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol

3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol (PubChem CID 168593854) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol
PubChem CID168593854
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol
SMILESOCC(O)CNc1cc(Cl)ccc1-n1ccnc1
InChIInChI=1S/C12H14ClN3O2/c13-9-1-2-12(16-4-3-14-8-16)11(5-9)15-6-10(18)7-17/h1-5,8,10,15,17-18H,6-7H2
InChIKeyDTNHYDKZSXNSBF-UHFFFAOYSA-N
XLogP1.29
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-3-[2-imidazol-1-yl-5-(trifluoromethyl)anilino]propan-2-ol
CID 168637796
3-(5-chloro-2-pyrrolidin-1-ylanilino)propane-1,2-diol
CID 168596364
2-(5-chloro-2-imidazol-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168610687
3-(2-amino-4-chloroanilino)propane-1,2-diol
CID 66176123
1-[4-[4-chloro-2-(2,3-dihydroxypropylamino)phenyl]piperazin-1-yl]propan-1-one
CID 168596747
N-[(5-chloro-2-imidazol-1-ylphenyl)methyl]propan-2-amine
CID 114854134
3-(4-chloroanilino)propane-1,2-diol
CID 76891534
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonic acid
CID 168593744
3-(3-chloro-4-pyrazol-1-ylanilino)propane-1,2-diol
CID 168596526
2-(3-chloro-4-imidazol-1-ylphenyl)propan-1-ol
CID 117345846
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
N-(2-ethylbutyl)-2-imidazol-1-ylaniline
CID 43673499

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?
The IUPAC name of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol (CID 168593854) is 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol.
What is the SMILES notation for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?
The canonical SMILES for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol is OCC(O)CNc1cc(Cl)ccc1-n1ccnc1.
What is the InChIKey of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?
The InChIKey is DTNHYDKZSXNSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-9-1-2-12(16-4-3-14-8-16)11(5-9)15-6-10(18)7-17/h1-5,8,10,15,17-18H,6-7H2.
What are the key properties of 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol?
3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol has a molecular weight of 267.72 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-imidazol-1-ylanilino)propane-1,2-diol is sourced from PubChem (CID 168593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).