4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline

C12H18BrNO — CID 115917079

IUPAC4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline
SMILESCOC(C)C(C)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrNO/c1-8-7-11(5-6-12(8)13)14-9(2)10(3)15-4/h5-7,9-10,14H,1-4H3
InChIKeyZHISFQDGUHOGAI-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.59
Rot. Bonds4

About 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline

4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline (PubChem CID 115917079) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline.

Molecular Properties

Compound Name4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline
PubChem CID115917079
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline
SMILESCOC(C)C(C)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C12H18BrNO/c1-8-7-11(5-6-12(8)13)14-9(2)10(3)15-4/h5-7,9-10,14H,1-4H3
InChIKeyZHISFQDGUHOGAI-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115922494
2-N-(4-bromo-3-methylphenyl)propane-1,2-diamine
CID 103387117
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-methylaniline
CID 43192646
methyl 3-(4-bromo-3-methylanilino)butanoate
CID 43536661
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
N-(3-methoxybutan-2-yl)-5-methylpyridin-3-amine
CID 115922293
4-bromo-N-(dicyclopropylmethyl)-3-methylaniline
CID 43362754
3-iodo-N-(3-methoxybutan-2-yl)aniline
CID 115928309
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628
4-(2-aminohydrazinyl)-1-bromo-2-methylbenzene
CID 67762935
N-(3-methoxybutan-2-yl)-2-methyl-3H-benzimidazol-5-amine
CID 115929031

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline?
The IUPAC name of 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline (CID 115917079) is 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline.
What is the SMILES notation for 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline?
The canonical SMILES for 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline is COC(C)C(C)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline?
The InChIKey is ZHISFQDGUHOGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-8-7-11(5-6-12(8)13)14-9(2)10(3)15-4/h5-7,9-10,14H,1-4H3.
What are the key properties of 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline?
4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline has a molecular weight of 272.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxybutan-2-yl)-3-methylaniline is sourced from PubChem (CID 115917079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).