2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid

C15H22BrNO2 — CID 115250377

IUPAC2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CN(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-10(2)14(15(18)19)9-17(4)8-12-7-13(16)6-5-11(12)3/h5-7,10,14H,8-9H2,1-4H3,(H,18,19)
InChIKeyIPBASZFAQNPANE-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.55
Rot. Bonds6

About 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid

2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250377) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250377
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCc1ccc(Br)cc1CN(C)CC(C(=O)O)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-10(2)14(15(18)19)9-17(4)8-12-7-13(16)6-5-11(12)3/h5-7,10,14H,8-9H2,1-4H3,(H,18,19)
InChIKeyIPBASZFAQNPANE-UHFFFAOYSA-N
XLogP3.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,4-dimethylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250371
N'-[(5-bromo-2-methylphenyl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252546
2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250444
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
N-(bromomethyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 115262115
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 115220126
4-(5-bromo-2-methylphenyl)-2-methylbutanoic acid
CID 116926951
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
1-[(5-bromo-2-methylphenyl)methyl]-1,3-dimethylurea
CID 115169289
3-methyl-2-[(N,2,3,4-tetramethylanilino)methyl]butanoic acid
CID 115250292
2-N-[(5-bromo-2-methylphenyl)methyl]-2-N,3-dimethylbutane-1,2-diamine
CID 115138236

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid (CID 115250377) is 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid is Cc1ccc(Br)cc1CN(C)CC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is IPBASZFAQNPANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-10(2)14(15(18)19)9-17(4)8-12-7-13(16)6-5-11(12)3/h5-7,10,14H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid?
2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 328.25 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-methylphenyl)methyl-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).