2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid

C15H22BrNO2 — CID 115250444

IUPAC2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(2)14(15(18)19)10-17(3)9-8-12-4-6-13(16)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyNRBLQJOASRELAX-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.28
Rot. Bonds7

About 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid

2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250444) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250444
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)CCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BrNO2/c1-11(2)14(15(18)19)10-17(3)9-8-12-4-6-13(16)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19)
InChIKeyNRBLQJOASRELAX-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250452
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250377
(2S)-2-[(4-bromophenyl)methyl-methylamino]-4-methylpentanoic acid
CID 70068903
3-methyl-2-[(N-methyl-4-propylanilino)methyl]butanoic acid
CID 115250258
2-[3-(4-bromophenyl)propanoylamino]-3-methylbutanoic acid
CID 119348409
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 62011888
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219611
5-[(4-bromophenyl)methyl-methylamino]-3-methylpentan-2-one
CID 166534850
2-(4-bromophenyl)ethyl-(2,2-dimethylpropyl)carbamic acid
CID 67194678
4-[3-[2-(4-bromophenyl)ethyl-methylamino]-3-oxopropyl]benzoic acid
CID 119184024
N-[2-(4-bromophenyl)ethyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 115158337

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid (CID 115250444) is 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid is CC(C)C(CN(C)CCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is NRBLQJOASRELAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)14(15(18)19)10-17(3)9-8-12-4-6-13(16)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 328.25 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).