2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid

C17H19NO3 — CID 61210168

IUPAC2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
SMILESCC(C)Oc1cccc(CNc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H19NO3/c1-12(2)21-14-7-5-6-13(10-14)11-18-16-9-4-3-8-15(16)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyMXGNWMNKGDARRS-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.78
Rot. Bonds6

About 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid

2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid (PubChem CID 61210168) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
PubChem CID61210168
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid
SMILESCC(C)Oc1cccc(CNc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H19NO3/c1-12(2)21-14-7-5-6-13(10-14)11-18-16-9-4-3-8-15(16)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyMXGNWMNKGDARRS-UHFFFAOYSA-N
XLogP3.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-propan-2-yloxyphenyl)methylamino]naphthalene-1-carboxylic acid
CID 145486747
2-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 60874267
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
4-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 54796749
3-bromo-2-methyl-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 107630013
3-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 10925650
2,5-dibromo-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 63446018
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
2-(benzylamino)-N-propan-2-ylbenzamide
CID 110486900

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid?
The IUPAC name of 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid (CID 61210168) is 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid is CC(C)Oc1cccc(CNc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid?
The InChIKey is MXGNWMNKGDARRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(2)21-14-7-5-6-13(10-14)11-18-16-9-4-3-8-15(16)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid?
2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yloxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 61210168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).