3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline

C14H22BrN — CID 63464565

IUPAC3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCC(C)C)cc1Br
InChIInChI=1S/C14H22BrN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3
InChIKeyWVWXEXNYHSQWGA-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.99
Rot. Bonds5

About 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline

3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline (PubChem CID 63464565) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
PubChem CID63464565
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC Name3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline
SMILESCc1ccc(NC(C)CCC(C)C)cc1Br
InChIInChI=1S/C14H22BrN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3
InChIKeyWVWXEXNYHSQWGA-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-iodo-4-methyl-N-(5-methylhexan-2-yl)aniline
CID 43716218
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
3-bromo-4-methyl-N-(2-methylpentan-3-yl)aniline
CID 63463599
3-bromo-N-heptan-3-yl-4-methylaniline
CID 63946952
4-N-(5-methylhexan-2-yl)benzene-1,2,4-triamine
CID 106750847
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
CID 81282290
4-bromo-N-hex-5-en-2-yl-3-methylaniline
CID 104655310
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine;1-N,4-N-di(butan-2-yl)benzene-1,4-diamine
CID 19805826
3-bromo-4-methyl-N-(1-phenylbutyl)aniline
CID 63463611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The IUPAC name of 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline (CID 63464565) is 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The canonical SMILES for 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline is Cc1ccc(NC(C)CCC(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline?
The InChIKey is WVWXEXNYHSQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-10(2)5-7-12(4)16-13-8-6-11(3)14(15)9-13/h6,8-10,12,16H,5,7H2,1-4H3.
What are the key properties of 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline?
3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline has a molecular weight of 284.24 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(5-methylhexan-2-yl)aniline is sourced from PubChem (CID 63464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).