[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid

C16H14N2O3 — CID 139560642

IUPAC[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid
SMILESNc1cc(-c2cccc(CNC(=O)O)c2)c2occc2c1
InChIInChI=1S/C16H14N2O3/c17-13-7-12-4-5-21-15(12)14(8-13)11-3-1-2-10(6-11)9-18-16(19)20/h1-8,18H,9,17H2,(H,19,20)
InChIKeyDQZMYXLLZJJIRZ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds3

About [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid

[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid (PubChem CID 139560642) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid
PubChem CID139560642
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid
SMILESNc1cc(-c2cccc(CNC(=O)O)c2)c2occc2c1
InChIInChI=1S/C16H14N2O3/c17-13-7-12-4-5-21-15(12)14(8-13)11-3-1-2-10(6-11)9-18-16(19)20/h1-8,18H,9,17H2,(H,19,20)
InChIKeyDQZMYXLLZJJIRZ-UHFFFAOYSA-N
XLogP3.45
TPSA88.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
CID 153350458
[3-(4,5-diamino-3-pyridinyl)phenyl]methylcarbamic acid
CID 155070178
tert-butyl N-[[3-[5-(2-hydroxyethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate
CID 139560205
[3-(furan-3-yl)phenyl]methylcarbamic acid
CID 86653352
tert-butyl N-[[3-(5-formamido-1-benzofuran-7-yl)phenyl]methyl]carbamate
CID 139576507
[3-(6-chlorofuro[3,2-b]pyridin-3-yl)phenyl]methylcarbamic acid
CID 174224767
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
ethyl 2-acetamido-2-[2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 139561970
methyl 2-[2-[[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]-phenylmethoxycarbonylamino]methyl]phenyl]acetate
CID 146237101
methyl 2-[5-(1-ethoxyethenyl)-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 146236985
methyl 2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]benzoate
CID 139560996
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613

Frequently Asked Questions

What is the IUPAC name of [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid?
The IUPAC name of [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid (CID 139560642) is [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid?
The canonical SMILES for [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid is Nc1cc(-c2cccc(CNC(=O)O)c2)c2occc2c1.
What is the InChIKey of [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid?
The InChIKey is DQZMYXLLZJJIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c17-13-7-12-4-5-21-15(12)14(8-13)11-3-1-2-10(6-11)9-18-16(19)20/h1-8,18H,9,17H2,(H,19,20).
What are the key properties of [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid?
[3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid has a molecular weight of 282.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-amino-1-benzofuran-7-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 139560642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).