N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine

C15H14N2O3 — CID 63378673

IUPACN-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESO=[N+]([O-])c1ccc(CNC2COc3ccccc32)cc1
InChIInChI=1S/C15H14N2O3/c18-17(19)12-7-5-11(6-8-12)9-16-14-10-20-15-4-2-1-3-13(14)15/h1-8,14,16H,9-10H2
InChIKeyMWMNQNJQHAREPC-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.82
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine

N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 63378673) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
PubChem CID63378673
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC NameN-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine
SMILESO=[N+]([O-])c1ccc(CNC2COc3ccccc32)cc1
InChIInChI=1S/C15H14N2O3/c18-17(19)12-7-5-11(6-8-12)9-16-14-10-20-15-4-2-1-3-13(14)15/h1-8,14,16H,9-10H2
InChIKeyMWMNQNJQHAREPC-UHFFFAOYSA-N
XLogP2.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(S)-(2-nitrophenoxy)-phenylmethyl]pyrrolidine
CID 71562476
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N-(2-ethoxy-5-nitrobenzyl)ethanamine hydrochloride
CID 2983466
2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 11056631
2-[4-(4-Nitrobenzyloxy)phenyl]ethylamine
CID 11579920
N-benzyl-3-(2-nitrophenoxy)-1-propanamine
CID 2181395
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CID 2900701
N-(2-ethoxy-5-nitrobenzyl)-2-phenylethanamine hydrochloride
CID 2959881
4-{5-Nitro-2-[2-(4-nitrophenoxy)ethylidene]-2,3-dihydro-1-benzofuran-3-yl}morpholine
CID 5725609
N-(2-methoxybenzyl)-2-(4-nitrophenoxy)acetamide
CID 977884
4-[(2Z)-2-[2-(4-fluorophenoxy)ethylidene]-5-nitro-3H-1-benzofuran-3-yl]morpholine
CID 5725566
N-methyl-2-[2-[(2-nitrofluoren-9-ylidene)methyl]phenoxy]ethanamine
CID 155552036

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine (CID 63378673) is N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine is O=[N+]([O-])c1ccc(CNC2COc3ccccc32)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is MWMNQNJQHAREPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-17(19)12-7-5-11(6-8-12)9-16-14-10-20-15-4-2-1-3-13(14)15/h1-8,14,16H,9-10H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine?
N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 270.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 63378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).