4-[3-(4-bromo-3-chloroanilino)butyl]phenol

C16H17BrClNO — CID 107618811

IUPAC4-[3-(4-bromo-3-chloroanilino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-11(2-3-12-4-7-14(20)8-5-12)19-13-6-9-15(17)16(18)10-13/h4-11,19-20H,2-3H2,1H3
InChIKeyVLKFSQVUHPDTTI-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.24
Rot. Bonds5

About 4-[3-(4-bromo-3-chloroanilino)butyl]phenol

4-[3-(4-bromo-3-chloroanilino)butyl]phenol (PubChem CID 107618811) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-chloroanilino)butyl]phenol.

Molecular Properties

Compound Name4-[3-(4-bromo-3-chloroanilino)butyl]phenol
PubChem CID107618811
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name4-[3-(4-bromo-3-chloroanilino)butyl]phenol
SMILESCC(CCc1ccc(O)cc1)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-11(2-3-12-4-7-14(20)8-5-12)19-13-6-9-15(17)16(18)10-13/h4-11,19-20H,2-3H2,1H3
InChIKeyVLKFSQVUHPDTTI-UHFFFAOYSA-N
XLogP5.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-bromo-4-chloroanilino)butyl]phenol
CID 81263195
4-[3-[(6-bromo-3-pyridinyl)amino]butyl]phenol
CID 104862530
4-[3-(2,5-dibromoanilino)butyl]phenol
CID 43736822
3,4-dichloro-N-(4-phenylbutan-2-yl)aniline
CID 43110414
4-[3-(3,5-difluoroanilino)butyl]phenol
CID 43196014
2-(4-bromo-3-chloroanilino)-N-(3-methylbutyl)propanamide
CID 107619927
4-[3-[(6-fluoro-3-pyridinyl)amino]butyl]phenol
CID 104862516
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
3-[4-(4-hydroxyphenyl)butan-2-ylamino]benzamide
CID 43202886
N-[5-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylphenyl]methanesulfonamide
CID 75509356
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
CID 107678447

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-chloroanilino)butyl]phenol?
The IUPAC name of 4-[3-(4-bromo-3-chloroanilino)butyl]phenol (CID 107618811) is 4-[3-(4-bromo-3-chloroanilino)butyl]phenol.
What is the SMILES notation for 4-[3-(4-bromo-3-chloroanilino)butyl]phenol?
The canonical SMILES for 4-[3-(4-bromo-3-chloroanilino)butyl]phenol is CC(CCc1ccc(O)cc1)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-[3-(4-bromo-3-chloroanilino)butyl]phenol?
The InChIKey is VLKFSQVUHPDTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(2-3-12-4-7-14(20)8-5-12)19-13-6-9-15(17)16(18)10-13/h4-11,19-20H,2-3H2,1H3.
What are the key properties of 4-[3-(4-bromo-3-chloroanilino)butyl]phenol?
4-[3-(4-bromo-3-chloroanilino)butyl]phenol has a molecular weight of 354.68 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-chloroanilino)butyl]phenol is sourced from PubChem (CID 107618811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).