2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid

C19H22N2O3 — CID 87483061

IUPAC2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid
SMILESCc1c(NCC2CCCO2)cc(C(=O)O)c(N)c1-c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-12-16(21-11-14-8-5-9-24-14)10-15(19(22)23)18(20)17(12)13-6-3-2-4-7-13/h2-4,6-7,10,14,21H,5,8-9,11,20H2,1H3,(H,22,23)
InChIKeyRFVDIUHRJVFOSM-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.53
Rot. Bonds5

About 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid

2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid (PubChem CID 87483061) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid.

Molecular Properties

Compound Name2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid
PubChem CID87483061
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid
SMILESCc1c(NCC2CCCO2)cc(C(=O)O)c(N)c1-c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-12-16(21-11-14-8-5-9-24-14)10-15(19(22)23)18(20)17(12)13-6-3-2-4-7-13/h2-4,6-7,10,14,21H,5,8-9,11,20H2,1H3,(H,22,23)
InChIKeyRFVDIUHRJVFOSM-UHFFFAOYSA-N
XLogP3.53
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid?
The IUPAC name of 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid (CID 87483061) is 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid.
What is the SMILES notation for 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid?
The canonical SMILES for 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid is Cc1c(NCC2CCCO2)cc(C(=O)O)c(N)c1-c1ccccc1.
What is the InChIKey of 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid?
The InChIKey is RFVDIUHRJVFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-16(21-11-14-8-5-9-24-14)10-15(19(22)23)18(20)17(12)13-6-3-2-4-7-13/h2-4,6-7,10,14,21H,5,8-9,11,20H2,1H3,(H,22,23).
What are the key properties of 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid?
2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid has a molecular weight of 326.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-(oxolan-2-ylmethylamino)-3-phenylbenzoic acid is sourced from PubChem (CID 87483061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).