butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate

C18H22N2O2 — CID 66717562

IUPACbutyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
SMILESCCCCOC(=O)c1cc(N)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C18H22N2O2/c1-2-3-10-22-18(21)17-12-16(20)9-6-14(17)11-13-4-7-15(19)8-5-13/h4-9,12H,2-3,10-11,19-20H2,1H3
InChIKeyRZPRQCAIGPQICG-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.40
Rot. Bonds6

About butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate

butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate (PubChem CID 66717562) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate.

Molecular Properties

Compound Namebutyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
PubChem CID66717562
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Namebutyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
SMILESCCCCOC(=O)c1cc(N)ccc1Cc1ccc(N)cc1
InChIInChI=1S/C18H22N2O2/c1-2-3-10-22-18(21)17-12-16(20)9-6-14(17)11-13-4-7-15(19)8-5-13/h4-9,12H,2-3,10-11,19-20H2,1H3
InChIKeyRZPRQCAIGPQICG-UHFFFAOYSA-N
XLogP3.40
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
butyl 4-amino-2-methylbenzoate
CID 45089758
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
butyl 2-amino-5-[(4-amino-3-butoxycarbonylphenyl)methyl]benzoate
CID 101384340
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
azane;butyl 4-aminobenzoate
CID 175088613
tert-butyl 5-amino-2-butylbenzoate
CID 174706198
nonyl 5-amino-2-methoxybenzoate
CID 63450276
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
propyl 2,5-diethylbenzoate
CID 22448167

Frequently Asked Questions

What is the IUPAC name of butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate?
The IUPAC name of butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate (CID 66717562) is butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate.
What is the SMILES notation for butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate?
The canonical SMILES for butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate is CCCCOC(=O)c1cc(N)ccc1Cc1ccc(N)cc1.
What is the InChIKey of butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate?
The InChIKey is RZPRQCAIGPQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-3-10-22-18(21)17-12-16(20)9-6-14(17)11-13-4-7-15(19)8-5-13/h4-9,12H,2-3,10-11,19-20H2,1H3.
What are the key properties of butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate?
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate has a molecular weight of 298.39 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 butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate is sourced from PubChem (CID 66717562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).