4-bromo-2,3-dichloro-N-pentan-3-ylaniline

C11H14BrCl2N — CID 107788059

IUPAC4-bromo-2,3-dichloro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H14BrCl2N/c1-3-7(4-2)15-9-6-5-8(12)10(13)11(9)14/h5-7,15H,3-4H2,1-2H3
InChIKeyHOQUPVWKMCPFOU-UHFFFAOYSA-N
MW311.05 g/mol
LogP5.36
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-pentan-3-ylaniline

4-bromo-2,3-dichloro-N-pentan-3-ylaniline (PubChem CID 107788059) has the molecular formula C11H14BrCl2N and a molecular weight of 311.05 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-pentan-3-ylaniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-pentan-3-ylaniline
PubChem CID107788059
Molecular FormulaC11H14BrCl2N
Molecular Weight311.05 g/mol
Exact Mass308.97
IUPAC Name4-bromo-2,3-dichloro-N-pentan-3-ylaniline
SMILESCCC(CC)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H14BrCl2N/c1-3-7(4-2)15-9-6-5-8(12)10(13)11(9)14/h5-7,15H,3-4H2,1-2H3
InChIKeyHOQUPVWKMCPFOU-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.05
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-pentan-2-ylaniline
CID 107787687
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
2-[1-(4-bromo-2,3-dichloroanilino)propyl]phenol
CID 107788052
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
4-bromo-2,3-dichloro-N-[1-(3-fluorophenyl)propyl]aniline
CID 107787553
4-bromo-N-but-3-en-2-yl-2,3-dichloroaniline
CID 107908489
4-(4-bromo-2,3-dichloroanilino)pentanoic acid
CID 114001638
4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
CID 114001608
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
4-bromo-2,3-dichloro-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 107787388
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-pentan-3-ylaniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-pentan-3-ylaniline (CID 107788059) is 4-bromo-2,3-dichloro-N-pentan-3-ylaniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-pentan-3-ylaniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-pentan-3-ylaniline is CCC(CC)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-pentan-3-ylaniline?
The InChIKey is HOQUPVWKMCPFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrCl2N/c1-3-7(4-2)15-9-6-5-8(12)10(13)11(9)14/h5-7,15H,3-4H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-pentan-3-ylaniline?
4-bromo-2,3-dichloro-N-pentan-3-ylaniline has a molecular weight of 311.05 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-pentan-3-ylaniline is sourced from PubChem (CID 107788059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).