3-(2-bromo-4-chloroanilino)propan-1-ol

C9H11BrClNO — CID 80979319

IUPAC3-(2-bromo-4-chloroanilino)propan-1-ol
SMILESOCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H11BrClNO/c10-8-6-7(11)2-3-9(8)12-4-1-5-13/h2-3,6,12-13H,1,4-5H2
InChIKeyYYSQTOOSISYWLA-UHFFFAOYSA-N
MW264.55 g/mol
LogP2.90
Rot. Bonds4

About 3-(2-bromo-4-chloroanilino)propan-1-ol

3-(2-bromo-4-chloroanilino)propan-1-ol (PubChem CID 80979319) has the molecular formula C9H11BrClNO and a molecular weight of 264.55 g/mol. Its IUPAC name is 3-(2-bromo-4-chloroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(2-bromo-4-chloroanilino)propan-1-ol
PubChem CID80979319
Molecular FormulaC9H11BrClNO
Molecular Weight264.55 g/mol
Exact Mass262.97
IUPAC Name3-(2-bromo-4-chloroanilino)propan-1-ol
SMILESOCCCNc1ccc(Cl)cc1Br
InChIInChI=1S/C9H11BrClNO/c10-8-6-7(11)2-3-9(8)12-4-1-5-13/h2-3,6,12-13H,1,4-5H2
InChIKeyYYSQTOOSISYWLA-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.55
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chloro-N-octylaniline
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CID 81270421
3-(2-amino-5-chloroanilino)propan-1-ol
CID 20506299
2-(2-bromo-4-chloroanilino)ethanesulfonamide
CID 114385115
5-(2-amino-4-chloroanilino)pentan-1-ol
CID 107316433
3-(2-bromo-4-chloroanilino)-N-methylpropanamide
CID 81270766
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
2-bromo-4-chloro-N-pent-3-ynylaniline
CID 104807292
3-(2,3,4-trifluoroanilino)propan-1-ol
CID 19609283
2-bromo-4-chloro-N-(2,2,2-trifluoroethyl)aniline
CID 81270991
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloroanilino)propan-1-ol?
The IUPAC name of 3-(2-bromo-4-chloroanilino)propan-1-ol (CID 80979319) is 3-(2-bromo-4-chloroanilino)propan-1-ol.
What is the SMILES notation for 3-(2-bromo-4-chloroanilino)propan-1-ol?
The canonical SMILES for 3-(2-bromo-4-chloroanilino)propan-1-ol is OCCCNc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chloroanilino)propan-1-ol?
The InChIKey is YYSQTOOSISYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO/c10-8-6-7(11)2-3-9(8)12-4-1-5-13/h2-3,6,12-13H,1,4-5H2.
What are the key properties of 3-(2-bromo-4-chloroanilino)propan-1-ol?
3-(2-bromo-4-chloroanilino)propan-1-ol has a molecular weight of 264.55 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloroanilino)propan-1-ol is sourced from PubChem (CID 80979319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).