methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate

C18H21NO3 — CID 19815003

IUPACmethyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(O)CC(C)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(14-8-4-3-5-9-14)12-17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-11,13,17,19-20H,12H2,1-2H3
InChIKeyAEARHBYNCLPVFQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate

methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate (PubChem CID 19815003) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate
PubChem CID19815003
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(O)CC(C)c1ccccc1
InChIInChI=1S/C18H21NO3/c1-13(14-8-4-3-5-9-14)12-17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-11,13,17,19-20H,12H2,1-2H3
InChIKeyAEARHBYNCLPVFQ-UHFFFAOYSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Mefenamic Acid
CID 4044
Methyl N-methylanthranilate
CID 6826
Etofenamate
CID 35375
N-Phenylanthranilic Acid
CID 4386
Enfenamic Acid
CID 31635
Ethyl N-methylanthranilate
CID 101365
Methyl n-formylanthranilate
CID 162458
Ethyl N-ethylanthranilate
CID 61980
Ufenamate
CID 5632
N-Methylanthranilic acid
CID 67069
Isobutyl N-methylanthranilate
CID 522171
N-(3-Methylphenyl)anthranilic acid
CID 85472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate?
The IUPAC name of methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate (CID 19815003) is methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate?
The canonical SMILES for methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate is COC(=O)c1ccccc1NC(O)CC(C)c1ccccc1.
What is the InChIKey of methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate?
The InChIKey is AEARHBYNCLPVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(14-8-4-3-5-9-14)12-17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-11,13,17,19-20H,12H2,1-2H3.
What are the key properties of methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate?
methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate is sourced from PubChem (CID 19815003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).