2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid

C15H23NO2 — CID 81282290

IUPAC2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
SMILESCc1cc(NC(C)CCC(C)C)ccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-10(2)5-6-12(4)16-13-7-8-14(15(17)18)11(3)9-13/h7-10,12,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyRPWKSRAWECQNLR-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.93
Rot. Bonds6

About 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid

2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid (PubChem CID 81282290) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
PubChem CID81282290
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid
SMILESCc1cc(NC(C)CCC(C)C)ccc1C(=O)O
InChIInChI=1S/C15H23NO2/c1-10(2)5-6-12(4)16-13-7-8-14(15(17)18)11(3)9-13/h7-10,12,16H,5-6H2,1-4H3,(H,17,18)
InChIKeyRPWKSRAWECQNLR-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(diethylamino)pentan-2-ylamino]-2-methylbenzoic acid
CID 81273545
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-methyl-4-(octan-4-ylamino)benzoic acid
CID 106019638
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
2-methyl-4-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326412
4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-2-methylbenzoic acid
CID 106190150
2-bromo-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 107282258
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
4-(1-methoxypentan-2-ylamino)-2-methylbenzoic acid
CID 81281965
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid (CID 81282290) is 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid is Cc1cc(NC(C)CCC(C)C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid?
The InChIKey is RPWKSRAWECQNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2)5-6-12(4)16-13-7-8-14(15(17)18)11(3)9-13/h7-10,12,16H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid?
2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-methylhexan-2-ylamino)benzoic acid is sourced from PubChem (CID 81282290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).