3-bromo-5-(2-methylpentoxy)aniline

C12H18BrNO — CID 103588132

IUPAC3-bromo-5-(2-methylpentoxy)aniline
SMILESCCCC(C)COc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-4-9(2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyBEEGWSRPKMUUMW-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.85
Rot. Bonds5

About 3-bromo-5-(2-methylpentoxy)aniline

3-bromo-5-(2-methylpentoxy)aniline (PubChem CID 103588132) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-5-(2-methylpentoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(2-methylpentoxy)aniline
PubChem CID103588132
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-5-(2-methylpentoxy)aniline
SMILESCCCC(C)COc1cc(N)cc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-4-9(2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyBEEGWSRPKMUUMW-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(2-methylbutoxy)aniline
CID 103588278
5-(2-methylpentoxy)pyridin-3-amine
CID 103286421
3-bromo-5-(2,2-difluoroethoxy)aniline
CID 99770347
3-bromo-5-octoxyaniline
CID 103588114
3-bromo-5-(2-methoxyethoxy)aniline
CID 103588174
3-bromo-5-(3-ethoxypropoxy)aniline
CID 103588246
3-bromo-5-(2-ethylsulfonylethoxy)aniline
CID 103588124
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
2-methoxy-4-(2-methylpentoxy)aniline
CID 103282930
3-bromo-5-(2-ethylsulfanylethoxy)aniline
CID 103588150
3-(3-amino-5-bromophenoxy)propan-1-ol
CID 103588186

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methylpentoxy)aniline?
The IUPAC name of 3-bromo-5-(2-methylpentoxy)aniline (CID 103588132) is 3-bromo-5-(2-methylpentoxy)aniline.
What is the SMILES notation for 3-bromo-5-(2-methylpentoxy)aniline?
The canonical SMILES for 3-bromo-5-(2-methylpentoxy)aniline is CCCC(C)COc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(2-methylpentoxy)aniline?
The InChIKey is BEEGWSRPKMUUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-4-9(2)8-15-12-6-10(13)5-11(14)7-12/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 3-bromo-5-(2-methylpentoxy)aniline?
3-bromo-5-(2-methylpentoxy)aniline has a molecular weight of 272.19 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methylpentoxy)aniline is sourced from PubChem (CID 103588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).