3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one

C21H29Br2NO — CID 159765875

IUPAC3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one
SMILESCC(C)=O.Cc1c(Br)cccc1CC(C)C.Cc1c(N)cccc1Br
InChIInChI=1S/C11H15Br.C7H8BrN.C3H6O/c1-8(2)7-10-5-4-6-11(12)9(10)3;1-5-6(8)3-2-4-7(5)9;1-3(2)4/h4-6,8H,7H2,1-3H3;2-4H,9H2,1H3;1-2H3
InChIKeyNFMKKBOKUFGWLN-UHFFFAOYSA-N
MW471.28 g/mol
LogP6.89
Rot. Bonds2

About 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one

3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one (PubChem CID 159765875) has the molecular formula C21H29Br2NO and a molecular weight of 471.28 g/mol. Its IUPAC name is 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one.

Molecular Properties

Compound Name3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one
PubChem CID159765875
Molecular FormulaC21H29Br2NO
Molecular Weight471.28 g/mol
Exact Mass469.06
IUPAC Name3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one
SMILESCC(C)=O.Cc1c(Br)cccc1CC(C)C.Cc1c(N)cccc1Br
InChIInChI=1S/C11H15Br.C7H8BrN.C3H6O/c1-8(2)7-10-5-4-6-11(12)9(10)3;1-5-6(8)3-2-4-7(5)9;1-3(2)4/h4-6,8H,7H2,1-3H3;2-4H,9H2,1H3;1-2H3
InChIKeyNFMKKBOKUFGWLN-UHFFFAOYSA-N
XLogP6.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 56.89
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

1-(3-bromo-2-methylphenyl)propan-2-one
CID 83709858
(2R)-2-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 130643080
bis[2-methyl-3-(2-methylpropyl)phenyl] carbonate
CID 139767424
5-(2-methylpropyl)naphthalen-1-amine
CID 134233133
3-(3-amino-2-methylphenyl)propane-1,2-diol
CID 174811459
3-bromo-2-methyl-N-(2-methylpropoxy)benzamide
CID 115409669
3-ethyl-2-methylaniline
CID 19879636
2,4-bis(3-amino-2-methylphenyl)pentan-3-one
CID 175239812
1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
CID 118837938
3-[(3-bromo-2-methylphenyl)methylsulfanyl]propanamide
CID 84592426
5-(3-bromo-2-methylphenyl)pentan-2-amine
CID 83926001
[3-(3-bromo-2-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717639

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one?
The IUPAC name of 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one (CID 159765875) is 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one.
What is the SMILES notation for 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one?
The canonical SMILES for 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one is CC(C)=O.Cc1c(Br)cccc1CC(C)C.Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one?
The InChIKey is NFMKKBOKUFGWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br.C7H8BrN.C3H6O/c1-8(2)7-10-5-4-6-11(12)9(10)3;1-5-6(8)3-2-4-7(5)9;1-3(2)4/h4-6,8H,7H2,1-3H3;2-4H,9H2,1H3;1-2H3.
What are the key properties of 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one?
3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one has a molecular weight of 471.28 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylaniline;1-bromo-2-methyl-3-(2-methylpropyl)benzene;propan-2-one is sourced from PubChem (CID 159765875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).