4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid

C16H17NO3 — CID 63212427

IUPAC4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid
SMILESCOCc1ccccc1Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H17NO3/c1-11-9-12(16(18)19)7-8-14(11)17-15-6-4-3-5-13(15)10-20-2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeySDWRYGWPCZQBON-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.58
Rot. Bonds5

About 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid

4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid (PubChem CID 63212427) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid
PubChem CID63212427
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid
SMILESCOCc1ccccc1Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H17NO3/c1-11-9-12(16(18)19)7-8-14(11)17-15-6-4-3-5-13(15)10-20-2/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKeySDWRYGWPCZQBON-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(2-propylanilino)benzoic acid
CID 63537008
4-[3-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212426
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-amino-N-[2-(methoxymethyl)phenyl]-3-methylbenzamide
CID 43701008
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744
4-[[2-(methoxymethyl)anilino]methyl]-3-methylbenzamide
CID 114480071
3-methyl-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 63526781
2-amino-4-[2-(methoxymethyl)anilino]benzoic acid
CID 104500392
3-bromo-N-[2-(methoxymethyl)phenyl]-4-methylbenzamide
CID 79467282
3-formyl-4-(2-methylanilino)benzoic acid
CID 17201766
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid (CID 63212427) is 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid is COCc1ccccc1Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid?
The InChIKey is SDWRYGWPCZQBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-12(16(18)19)7-8-14(11)17-15-6-4-3-5-13(15)10-20-2/h3-9,17H,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid?
4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid is sourced from PubChem (CID 63212427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).