5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid

C21H21NO3 — CID 145486747

IUPAC5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
SMILESCC(C)Oc1cccc(CNc2cccc3c(C(=O)O)cccc23)c1
InChIInChI=1S/C21H21NO3/c1-14(2)25-16-7-3-6-15(12-16)13-22-20-11-5-8-17-18(20)9-4-10-19(17)21(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24)
InChIKeyUZKHXNRMGXNOFI-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.94
Rot. Bonds6

About 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid

5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid (PubChem CID 145486747) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
PubChem CID145486747
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
SMILESCC(C)Oc1cccc(CNc2cccc3c(C(=O)O)cccc23)c1
InChIInChI=1S/C21H21NO3/c1-14(2)25-16-7-3-6-15(12-16)13-22-20-11-5-8-17-18(20)9-4-10-19(17)21(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24)
InChIKeyUZKHXNRMGXNOFI-UHFFFAOYSA-N
XLogP4.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
CID 61210168
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
3-[(1-methylpyrazol-4-yl)methylamino]-2-propan-2-yloxybenzoic acid
CID 166237731
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
methyl 2-methyl-3-[(3-propan-2-yloxyphenyl)methylcarbamothioylamino]benzoate
CID 100665790
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 63446018
2-bromo-5-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 82761435
2-methoxy-4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 61211307
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650

Frequently Asked Questions

What is the IUPAC name of 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid (CID 145486747) is 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid is CC(C)Oc1cccc(CNc2cccc3c(C(=O)O)cccc23)c1.
What is the InChIKey of 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid?
The InChIKey is UZKHXNRMGXNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(2)25-16-7-3-6-15(12-16)13-22-20-11-5-8-17-18(20)9-4-10-19(17)21(23)24/h3-12,14,22H,13H2,1-2H3,(H,23,24).
What are the key properties of 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid?
5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 145486747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).