3-bromo-N-(4-methoxybutyl)-4-methylaniline

C12H18BrNO — CID 115776882

IUPAC3-bromo-N-(4-methoxybutyl)-4-methylaniline
SMILESCOCCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10-5-6-11(9-12(10)13)14-7-3-4-8-15-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyJXUUQQMSRMSVER-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.60
Rot. Bonds6

About 3-bromo-N-(4-methoxybutyl)-4-methylaniline

3-bromo-N-(4-methoxybutyl)-4-methylaniline (PubChem CID 115776882) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 3-bromo-N-(4-methoxybutyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(4-methoxybutyl)-4-methylaniline
PubChem CID115776882
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name3-bromo-N-(4-methoxybutyl)-4-methylaniline
SMILESCOCCCCNc1ccc(C)c(Br)c1
InChIInChI=1S/C12H18BrNO/c1-10-5-6-11(9-12(10)13)14-7-3-4-8-15-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyJXUUQQMSRMSVER-UHFFFAOYSA-N
XLogP3.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.60
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

3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
2-bromo-4-(4-methoxybutylamino)benzonitrile
CID 107276201
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
5-(3-bromo-4-methylanilino)pentanenitrile
CID 63334116
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
3-bromo-N-(2-ethoxyethyl)-4-methylaniline
CID 63334214
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
3-bromo-4-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 63334301
3-bromo-4-methyl-N-pent-4-ynylaniline
CID 115871986
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
6-(3-bromo-4-methylanilino)-2,2-dimethylhexanenitrile
CID 106709326
2-N-(3-bromo-4-methylphenyl)-4-N-(3-methoxypropyl)-6-methylpyrimidine-2,4-diamine
CID 112911805

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methoxybutyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(4-methoxybutyl)-4-methylaniline (CID 115776882) is 3-bromo-N-(4-methoxybutyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(4-methoxybutyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(4-methoxybutyl)-4-methylaniline is COCCCCNc1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(4-methoxybutyl)-4-methylaniline?
The InChIKey is JXUUQQMSRMSVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-10-5-6-11(9-12(10)13)14-7-3-4-8-15-2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-bromo-N-(4-methoxybutyl)-4-methylaniline?
3-bromo-N-(4-methoxybutyl)-4-methylaniline has a molecular weight of 272.19 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methoxybutyl)-4-methylaniline is sourced from PubChem (CID 115776882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).