2-bromo-N-(4-methoxybutyl)aniline

C11H16BrNO — CID 115735649

IUPAC2-bromo-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccccc1Br
InChIInChI=1S/C11H16BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyYTKHOOOHBHGEGD-UHFFFAOYSA-N
MW258.16 g/mol
LogP3.29
Rot. Bonds6

About 2-bromo-N-(4-methoxybutyl)aniline

2-bromo-N-(4-methoxybutyl)aniline (PubChem CID 115735649) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-bromo-N-(4-methoxybutyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(4-methoxybutyl)aniline
PubChem CID115735649
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name2-bromo-N-(4-methoxybutyl)aniline
SMILESCOCCCCNc1ccccc1Br
InChIInChI=1S/C11H16BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyYTKHOOOHBHGEGD-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxyhexyl)-2-methylaniline
CID 59493757
3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
2-bromo-N-(3-fluoropropyl)aniline
CID 81105386
N-(4-methoxybutyl)aniline
CID 13042774
2-bromo-N-(4-phenylbutyl)aniline
CID 114333139
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
N-(3-methoxypropyl)-2-methylsulfanylaniline
CID 103696970
N-(2-bromophenyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251998
4-N-(2-bromophenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886323
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
3-bromo-N-(4-methoxybutyl)-4-methylaniline
CID 115776882
5-(2-bromoanilino)pentanoic acid
CID 28972032

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methoxybutyl)aniline?
The IUPAC name of 2-bromo-N-(4-methoxybutyl)aniline (CID 115735649) is 2-bromo-N-(4-methoxybutyl)aniline.
What is the SMILES notation for 2-bromo-N-(4-methoxybutyl)aniline?
The canonical SMILES for 2-bromo-N-(4-methoxybutyl)aniline is COCCCCNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-(4-methoxybutyl)aniline?
The InChIKey is YTKHOOOHBHGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 2-bromo-N-(4-methoxybutyl)aniline?
2-bromo-N-(4-methoxybutyl)aniline has a molecular weight of 258.16 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methoxybutyl)aniline is sourced from PubChem (CID 115735649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).