(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate

C17H18N2O2 — CID 173155737

IUPAC(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1ccc(N)cc1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C17H18N2O2/c1-2-3-13-6-9-15(19)10-16(13)17(20)21-11-12-4-7-14(18)8-5-12/h2-10H,11,18-19H2,1H3/b3-2+
InChIKeyJXOIIGSCWLMUIL-NSCUHMNNSA-N
MW282.34 g/mol
LogP3.24
Rot. Bonds4

About (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate

(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate (PubChem CID 173155737) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate
PubChem CID173155737
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1ccc(N)cc1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C17H18N2O2/c1-2-3-13-6-9-15(19)10-16(13)17(20)21-11-12-4-7-14(18)8-5-12/h2-10H,11,18-19H2,1H3/b3-2+
InChIKeyJXOIIGSCWLMUIL-NSCUHMNNSA-N
XLogP3.24
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-phenylprop-2-enyl] 5-amino-2-[(E)-prop-1-enyl]benzoate
CID 173249374
(4-iodophenyl)methyl 5-amino-2-methylbenzoate
CID 65477126
(4-methoxyphenyl)methyl 5-amino-2-methylbenzoate
CID 61310472
(4-methoxyphenyl)methyl 5-amino-2-hydroxybenzoate
CID 61303104
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
(4-fluorophenyl)methyl 4-amino-2-methoxybenzoate
CID 104783988
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
(5-methyl-3-pyridinyl)methyl 5-amino-2-methylbenzoate
CID 102878370
benzyl 3-aminobenzoate;methanol
CID 142867139
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
methyl 5-amino-2-(3-azidoprop-1-enyl)benzoate
CID 169462355
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate?
The IUPAC name of (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate (CID 173155737) is (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate is C/C=C/c1ccc(N)cc1C(=O)OCc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate?
The InChIKey is JXOIIGSCWLMUIL-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-2-3-13-6-9-15(19)10-16(13)17(20)21-11-12-4-7-14(18)8-5-12/h2-10H,11,18-19H2,1H3/b3-2+.
What are the key properties of (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate?
(4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate has a molecular weight of 282.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)methyl 5-amino-2-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 173155737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).