3-bromo-4-butylaniline

C10H14BrN — CID 126973176

IUPAC3-bromo-4-butylaniline
SMILESCCCCc1ccc(N)cc1Br
InChIInChI=1S/C10H14BrN/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7H,2-4,12H2,1H3
InChIKeyDUANVPMFJHGMGV-UHFFFAOYSA-N
MW228.13 g/mol
LogP3.37
Rot. Bonds3

About 3-bromo-4-butylaniline

3-bromo-4-butylaniline (PubChem CID 126973176) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is 3-bromo-4-butylaniline.

Molecular Properties

Compound Name3-bromo-4-butylaniline
PubChem CID126973176
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC Name3-bromo-4-butylaniline
SMILESCCCCc1ccc(N)cc1Br
InChIInChI=1S/C10H14BrN/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7H,2-4,12H2,1H3
InChIKeyDUANVPMFJHGMGV-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

3-bromo-4-butylphenol
CID 20571557
5-amino-2-butylbenzenethiol
CID 57226028
3-bromo-4-(butylsulfonylmethyl)aniline
CID 60795969
5-bromo-4-butyl-2-methylaniline
CID 130538000
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
4-[[4-[2-[4-[(4-amino-2-butylphenyl)methyl]phenyl]ethyl]phenyl]methyl]-3-butylaniline
CID 22920306
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
3-methyl-4-octylaniline
CID 139523093
3-bromo-4-(diethylaminomethyl)aniline
CID 60795845
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
4-(aminomethyl)-3-bromoaniline;hydrochloride
CID 122199413
5-amino-2-nonylphenol
CID 152595596

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butylaniline?
The IUPAC name of 3-bromo-4-butylaniline (CID 126973176) is 3-bromo-4-butylaniline.
What is the SMILES notation for 3-bromo-4-butylaniline?
The canonical SMILES for 3-bromo-4-butylaniline is CCCCc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-butylaniline?
The InChIKey is DUANVPMFJHGMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN/c1-2-3-4-8-5-6-9(12)7-10(8)11/h5-7H,2-4,12H2,1H3.
What are the key properties of 3-bromo-4-butylaniline?
3-bromo-4-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 3-bromo-4-butylaniline is sourced from PubChem (CID 126973176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).