1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol

C11H14BrCl2NO2 — CID 168636791

IUPAC1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol
SMILESCCOc1c(Cl)cc(NCC(O)CCl)cc1Br
InChIInChI=1S/C11H14BrCl2NO2/c1-2-17-11-9(12)3-7(4-10(11)14)15-6-8(16)5-13/h3-4,8,15-16H,2,5-6H2,1H3
InChIKeyQMWGQMSFHDTRDD-UHFFFAOYSA-N
MW343.05 g/mol
LogP3.51
Rot. Bonds6

About 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol

1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol (PubChem CID 168636791) has the molecular formula C11H14BrCl2NO2 and a molecular weight of 343.05 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol
PubChem CID168636791
Molecular FormulaC11H14BrCl2NO2
Molecular Weight343.05 g/mol
Exact Mass340.96
IUPAC Name1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol
SMILESCCOc1c(Cl)cc(NCC(O)CCl)cc1Br
InChIInChI=1S/C11H14BrCl2NO2/c1-2-17-11-9(12)3-7(4-10(11)14)15-6-8(16)5-13/h3-4,8,15-16H,2,5-6H2,1H3
InChIKeyQMWGQMSFHDTRDD-UHFFFAOYSA-N
XLogP3.51
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.05
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(4-ethoxy-3,5-difluoroanilino)propan-2-ol
CID 168640847
3-(3-bromo-5-chloro-4-methoxyanilino)propane-1,2-diol
CID 168597233
2,6-dibromo-4-[(3-chloro-2-hydroxypropyl)amino]phenol
CID 168636765
1-(3-bromo-4-chloro-5-methylanilino)-3-chloropropan-2-ol
CID 168638620
1-chloro-3-(3-ethoxyanilino)propan-2-ol
CID 168636629
1-(3-bromo-5-chloroanilino)-3-chloropropan-2-ol
CID 168636370
1-(4-bromo-3-chloroanilino)-3-(dimethylamino)propan-2-ol
CID 107619934
1-chloro-3-(3-chloro-4,5-difluoroanilino)propan-2-ol
CID 168637483
1-(3-bromo-4-chloroanilino)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990160
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620
1-(3-bromo-5-chloroanilino)butan-2-ol
CID 131187308
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol (CID 168636791) is 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol is CCOc1c(Cl)cc(NCC(O)CCl)cc1Br.
What is the InChIKey of 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol?
The InChIKey is QMWGQMSFHDTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2NO2/c1-2-17-11-9(12)3-7(4-10(11)14)15-6-8(16)5-13/h3-4,8,15-16H,2,5-6H2,1H3.
What are the key properties of 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol?
1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol has a molecular weight of 343.05 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-4-ethoxyanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168636791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).