3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol

C17H20ClNO3 — CID 168596712

IUPAC3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
SMILESCc1ccc(Oc2ccc(NCC(O)CO)cc2Cl)cc1C
InChIInChI=1S/C17H20ClNO3/c1-11-3-5-15(7-12(11)2)22-17-6-4-13(8-16(17)18)19-9-14(21)10-20/h3-8,14,19-21H,9-10H2,1-2H3
InChIKeyVPDLZNVMOLPXFO-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.51
Rot. Bonds6

About 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol

3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol (PubChem CID 168596712) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
PubChem CID168596712
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol
SMILESCc1ccc(Oc2ccc(NCC(O)CO)cc2Cl)cc1C
InChIInChI=1S/C17H20ClNO3/c1-11-3-5-15(7-12(11)2)22-17-6-4-13(8-16(17)18)19-9-14(21)10-20/h3-8,14,19-21H,9-10H2,1-2H3
InChIKeyVPDLZNVMOLPXFO-UHFFFAOYSA-N
XLogP3.51
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-naphthalen-2-yloxyanilino)propane-1,2-diol
CID 168596365
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
CID 168639426
2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339212
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
3-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]propane-1,2-diol
CID 168596937
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
(1R)-1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 63369799
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]ethanamine
CID 55132671
3-(4-methoxy-3-phenylanilino)propane-1,2-diol
CID 168597528
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]propan-2-amine
CID 81166108

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol (CID 168596712) is 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol is Cc1ccc(Oc2ccc(NCC(O)CO)cc2Cl)cc1C.
What is the InChIKey of 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol?
The InChIKey is VPDLZNVMOLPXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-11-3-5-15(7-12(11)2)22-17-6-4-13(8-16(17)18)19-9-14(21)10-20/h3-8,14,19-21H,9-10H2,1-2H3.
What are the key properties of 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol?
3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol has a molecular weight of 321.80 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(3,4-dimethylphenoxy)anilino]propane-1,2-diol is sourced from PubChem (CID 168596712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).