4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid

C14H21NO3 — CID 81304860

IUPAC4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-9(2)10(3)15-13-8-11(18-4)6-7-12(13)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)
InChIKeyQMJBUXNPZAJQQL-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.24
Rot. Bonds6

About 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid

4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid (PubChem CID 81304860) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
PubChem CID81304860
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid
SMILESCCC(C)C(C)Nc1cc(OC)ccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-5-9(2)10(3)15-13-8-11(18-4)6-7-12(13)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17)
InChIKeyQMJBUXNPZAJQQL-UHFFFAOYSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115412182
4-methoxy-2-(4-methylhexan-2-ylamino)benzoic acid
CID 81309245
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
CID 113499352
4-methoxy-2-(1-thiophen-2-ylpropylamino)benzoic acid
CID 81304393
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
2-hydrazinyl-4-methoxybenzoic acid;hydrochloride
CID 119031799
2-[(2-hydroxy-3-methoxypropyl)amino]-4-methoxybenzoic acid
CID 81309534
2-(2,2-dimethylhydrazinyl)-4-methoxybenzoic acid
CID 83025083
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid?
The IUPAC name of 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid (CID 81304860) is 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid?
The canonical SMILES for 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid is CCC(C)C(C)Nc1cc(OC)ccc1C(=O)O.
What is the InChIKey of 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid?
The InChIKey is QMJBUXNPZAJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-5-9(2)10(3)15-13-8-11(18-4)6-7-12(13)14(16)17/h6-10,15H,5H2,1-4H3,(H,16,17).
What are the key properties of 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid?
4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methylpentan-2-ylamino)benzoic acid is sourced from PubChem (CID 81304860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).