2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid

C16H24BrNO4 — CID 122073262

IUPAC2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(Br)c(CNCC(CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C16H24BrNO4/c1-10(2)5-11(16(19)20)8-18-9-13-14(17)6-12(21-3)7-15(13)22-4/h6-7,10-11,18H,5,8-9H2,1-4H3,(H,19,20)
InChIKeyIHUKYLGJGCVDLE-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.30
Rot. Bonds9

About 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid

2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073262) has the molecular formula C16H24BrNO4 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073262
Molecular FormulaC16H24BrNO4
Molecular Weight374.28 g/mol
Exact Mass373.09
IUPAC Name2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(Br)c(CNCC(CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C16H24BrNO4/c1-10(2)5-11(16(19)20)8-18-9-13-14(17)6-12(21-3)7-15(13)22-4/h6-7,10-11,18H,5,8-9H2,1-4H3,(H,19,20)
InChIKeyIHUKYLGJGCVDLE-UHFFFAOYSA-N
XLogP3.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
3-[(2-bromo-4,6-dimethoxyphenyl)methylamino]propanoic acid
CID 120913155
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]propan-2-amine
CID 115735467
2-[[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122128133
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073380
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
2-[[(5-methoxycarbonyl-1H-pyrrol-3-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127698
2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122072946
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]-1-(2,5-dimethoxyphenyl)methanamine
CID 71850610
3-sulfanyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoic acid
CID 174778343

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid (CID 122073262) is 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid is COc1cc(Br)c(CNCC(CC(C)C)C(=O)O)c(OC)c1.
What is the InChIKey of 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is IHUKYLGJGCVDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4/c1-10(2)5-11(16(19)20)8-18-9-13-14(17)6-12(21-3)7-15(13)22-4/h6-7,10-11,18H,5,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 374.28 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).