1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol

C10H12BrCl2NO — CID 168638658

IUPAC1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
SMILESCc1c(Br)ccc(NCC(O)CCl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6-8(11)2-3-9(10(6)13)14-5-7(15)4-12/h2-3,7,14-15H,4-5H2,1H3
InChIKeyXRCHMTGCTBIWOX-UHFFFAOYSA-N
MW313.02 g/mol
LogP3.42
Rot. Bonds4

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

1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol (PubChem CID 168638658) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
PubChem CID168638658
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC Name1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol
SMILESCc1c(Br)ccc(NCC(O)CCl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-6-8(11)2-3-9(10(6)13)14-5-7(15)4-12/h2-3,7,14-15H,4-5H2,1H3
InChIKeyXRCHMTGCTBIWOX-UHFFFAOYSA-N
XLogP3.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-2-chloro-3-methylanilino)propane-1,2-diol
CID 168596172
1-chloro-3-(2-chloro-4-fluoro-3-methylanilino)propan-2-ol
CID 168640198
1-(4-bromo-3-chloro-2-fluoroanilino)-3-chloropropan-2-ol
CID 168636288
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
1-(2-bromo-4-propan-2-ylanilino)-3-chloropropan-2-ol
CID 168636569
3-(2-chloro-4-fluoro-3-methylanilino)propane-1,2-diol
CID 168594510
1-chloro-3-(2,4,6-tribromo-3-methylanilino)propan-2-ol
CID 168636697
1-(3-bromo-4-chloro-5-methylanilino)-3-chloropropan-2-ol
CID 168638620
3-(4-bromo-2-methoxy-3-methylanilino)propane-1,2-diol
CID 168597062
1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
CID 168640904
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol?
The IUPAC name of 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol (CID 168638658) is 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol?
The canonical SMILES for 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol is Cc1c(Br)ccc(NCC(O)CCl)c1Cl.
What is the InChIKey of 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol?
The InChIKey is XRCHMTGCTBIWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c1-6-8(11)2-3-9(10(6)13)14-5-7(15)4-12/h2-3,7,14-15H,4-5H2,1H3.
What are the key properties of 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol?
1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol has a molecular weight of 313.02 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-3-methylanilino)-3-chloropropan-2-ol is sourced from PubChem (CID 168638658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).