4-bromo-2-butylaniline

C10H14BrN — CID 23053370

IUPAC4-bromo-2-butylaniline
SMILESCCCCc1cc(Br)ccc1N
InChIInChI=1S/C10H14BrN/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7H,2-4,12H2,1H3
InChIKeyLGRMXPITBNMENS-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.37
Rot. Bonds3

About 4-bromo-2-butylaniline

4-bromo-2-butylaniline (PubChem CID 23053370) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 4-bromo-2-butylaniline.

Molecular Properties

Compound Name4-bromo-2-butylaniline
PubChem CID23053370
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name4-bromo-2-butylaniline
SMILESCCCCc1cc(Br)ccc1N
InChIInChI=1S/C10H14BrN/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7H,2-4,12H2,1H3
InChIKeyLGRMXPITBNMENS-UHFFFAOYSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(3-methoxypropyl)aniline
CID 58164300
4-bromo-2-(3-phenylpropyl)aniline
CID 58164408
4-bromo-2-butyl-1-(chloromethyl)benzene
CID 118230825
4-amino-3-butylbenzonitrile
CID 165437908
2-butyl-4-phenylaniline
CID 24835781
5-bromo-4-butyl-2-methylaniline
CID 130538000
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045
4-bromo-2-dodecylphenol
CID 25207881
4-bromo-2-hexylphenol
CID 22134514
5-bromo-2-butyl-4-fluoroaniline
CID 130537993
2-dodecyl-4-iodoaniline
CID 139793987
4-fluoro-2-heptylaniline
CID 67191637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-butylaniline?
The IUPAC name of 4-bromo-2-butylaniline (CID 23053370) is 4-bromo-2-butylaniline.
What is the SMILES notation for 4-bromo-2-butylaniline?
The canonical SMILES for 4-bromo-2-butylaniline is CCCCc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-butylaniline?
The InChIKey is LGRMXPITBNMENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-2-3-4-8-7-9(11)5-6-10(8)12/h5-7H,2-4,12H2,1H3.
What are the key properties of 4-bromo-2-butylaniline?
4-bromo-2-butylaniline has a molecular weight of 228.13 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-butylaniline is sourced from PubChem (CID 23053370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).