2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid

C12H17NO3 — CID 117220706

IUPAC2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
SMILESCOc1cc(CNC(C)C)ccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-8(2)13-7-9-4-5-10(12(14)15)11(6-9)16-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyPKLAZBWIZMFSEA-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.89
Rot. Bonds5

About 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid

2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid (PubChem CID 117220706) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
PubChem CID117220706
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid
SMILESCOc1cc(CNC(C)C)ccc1C(=O)O
InChIInChI=1S/C12H17NO3/c1-8(2)13-7-9-4-5-10(12(14)15)11(6-9)16-3/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyPKLAZBWIZMFSEA-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(acetamidomethyl)-2-methoxybenzoic acid
CID 131252000
4-[(cyclopentylamino)methyl]-2-methoxybenzoic acid
CID 117220016
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
2-methoxy-4-[[[(E)-8-methylnon-6-enoyl]amino]methyl]benzoic acid
CID 141159434
2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
2-methoxy-4-[[(5-methylfuran-2-carbonyl)amino]methyl]benzoic acid
CID 154805734
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
4-(cyclopentylmethyl)-2-methoxybenzoic acid
CID 23021577

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid (CID 117220706) is 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid is COc1cc(CNC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid?
The InChIKey is PKLAZBWIZMFSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)13-7-9-4-5-10(12(14)15)11(6-9)16-3/h4-6,8,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid?
2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(propan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 117220706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).