3-methyl-4-(nonan-2-ylamino)benzoic acid

C17H27NO2 — CID 43736082

IUPAC3-methyl-4-(nonan-2-ylamino)benzoic acid
SMILESCCCCCCCC(C)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14(3)18-16-11-10-15(17(19)20)12-13(16)2/h10-12,14,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyFYGIDCQRNBPVPT-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.85
Rot. Bonds9

About 3-methyl-4-(nonan-2-ylamino)benzoic acid

3-methyl-4-(nonan-2-ylamino)benzoic acid (PubChem CID 43736082) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-methyl-4-(nonan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(nonan-2-ylamino)benzoic acid
PubChem CID43736082
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-methyl-4-(nonan-2-ylamino)benzoic acid
SMILESCCCCCCCC(C)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14(3)18-16-11-10-15(17(19)20)12-13(16)2/h10-12,14,18H,4-9H2,1-3H3,(H,19,20)
InChIKeyFYGIDCQRNBPVPT-UHFFFAOYSA-N
XLogP4.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-bromo-4-(heptan-2-ylamino)benzoic acid
CID 82800896
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
2-methyl-N-octan-2-yl-4-propan-2-yloxyaniline
CID 63451459
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
4-methyl-3-(2-methyloctadecanoylamino)benzoic acid
CID 12800037
N-heptan-2-yl-2-methyl-4-propan-2-yloxyaniline
CID 63450885
4-(henicosanoylamino)-3-methylbenzoic acid
CID 12800016
N-[2-methyl-4-(nonan-2-ylamino)phenyl]acetamide
CID 43672857
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(nonan-2-ylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(nonan-2-ylamino)benzoic acid (CID 43736082) is 3-methyl-4-(nonan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(nonan-2-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(nonan-2-ylamino)benzoic acid is CCCCCCCC(C)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-(nonan-2-ylamino)benzoic acid?
The InChIKey is FYGIDCQRNBPVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-5-6-7-8-9-14(3)18-16-11-10-15(17(19)20)12-13(16)2/h10-12,14,18H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-4-(nonan-2-ylamino)benzoic acid?
3-methyl-4-(nonan-2-ylamino)benzoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(nonan-2-ylamino)benzoic acid is sourced from PubChem (CID 43736082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).