3-(3-bromo-N-methylanilino)-3-methylbutanoic acid

C12H16BrNO2 — CID 117042384

IUPAC3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
SMILESCN(c1cccc(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C12H16BrNO2/c1-12(2,8-11(15)16)14(3)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyLAGJTKDHAGOTRI-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.14
Rot. Bonds4

About 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid

3-(3-bromo-N-methylanilino)-3-methylbutanoic acid (PubChem CID 117042384) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
PubChem CID117042384
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
SMILESCN(c1cccc(Br)c1)C(C)(C)CC(=O)O
InChIInChI=1S/C12H16BrNO2/c1-12(2,8-11(15)16)14(3)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyLAGJTKDHAGOTRI-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
3-N-(3-bromophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134633
4-(3-bromo-N-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 115165263
2-N-(3-bromophenyl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115132623
N-(3-bromophenyl)-N,2,2-trimethylpropanamide
CID 172560742
N-(3-bromophenyl)-2,2-dimethyl-N-phenylpropanamide
CID 172560756
3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
CID 117042356
5-(3-bromo-N-methylanilino)pentanoic acid
CID 115218995
N-(3-bromophenyl)-N-methylcarbamoyl bromide
CID 115193496
3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
CID 117042389
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid (CID 117042384) is 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid is CN(c1cccc(Br)c1)C(C)(C)CC(=O)O.
What is the InChIKey of 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid?
The InChIKey is LAGJTKDHAGOTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,8-11(15)16)14(3)10-6-4-5-9(13)7-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid?
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-N-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 117042384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).