3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol

C10H13BrClNO3 — CID 168597233

IUPAC3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
SMILESCOc1c(Cl)cc(NCC(O)CO)cc1Br
InChIInChI=1S/C10H13BrClNO3/c1-16-10-8(11)2-6(3-9(10)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyWVZKWLQVZQJAPH-UHFFFAOYSA-N
MW310.58 g/mol
LogP1.88
Rot. Bonds5

About 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol

3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol (PubChem CID 168597233) has the molecular formula C10H13BrClNO3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
PubChem CID168597233
Molecular FormulaC10H13BrClNO3
Molecular Weight310.58 g/mol
Exact Mass308.98
IUPAC Name3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
SMILESCOc1c(Cl)cc(NCC(O)CO)cc1Br
InChIInChI=1S/C10H13BrClNO3/c1-16-10-8(11)2-6(3-9(10)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3
InChIKeyWVZKWLQVZQJAPH-UHFFFAOYSA-N
XLogP1.88
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol
CID 168636791
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
CID 168597062
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]propane-1,2-diol
CID 66176532
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990160
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
3-(2-bromo-4,6-dichloroanilino)propane-1,2-diol
CID 168593328
1-(3-bromo-4-chloro-5-methylanilino)-3-chloropropan-2-ol
CID 168638620
1-(4-bromo-3-chloroanilino)-3-(dimethylamino)propan-2-ol
CID 107619934
2,6-dibromo-4-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636765
3-[3,5-dichloro-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]propane-1,2-diol
CID 168597154
3-(4-chloroanilino)propane-1,2-diol
CID 76891534

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol?
The IUPAC name of 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol (CID 168597233) is 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol.
What is the SMILES notation for 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol?
The canonical SMILES for 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol is COc1c(Cl)cc(NCC(O)CO)cc1Br.
What is the InChIKey of 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol?
The InChIKey is WVZKWLQVZQJAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO3/c1-16-10-8(11)2-6(3-9(10)12)13-4-7(15)5-14/h2-3,7,13-15H,4-5H2,1H3.
What are the key properties of 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol?
3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol has a molecular weight of 310.58 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol is sourced from PubChem (CID 168597233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).