N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline

C16H16N2O3 — CID 62912118

IUPACN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NCC2Cc3ccccc3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-6-7-13(9-15(11)18(19)20)17-10-14-8-12-4-2-3-5-16(12)21-14/h2-7,9,14,17H,8,10H2,1H3
InChIKeyGRCVPLVIHGKIHK-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.32
Rot. Bonds4

About N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline (PubChem CID 62912118) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
PubChem CID62912118
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC NameN-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NCC2Cc3ccccc3O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-6-7-13(9-15(11)18(19)20)17-10-14-8-12-4-2-3-5-16(12)21-14/h2-7,9,14,17H,8,10H2,1H3
InChIKeyGRCVPLVIHGKIHK-UHFFFAOYSA-N
XLogP3.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.32
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

4-methyl-N-[(5-methyloxolan-2-yl)methyl]-3-nitroaniline
CID 82834000
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55627703
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865
4-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365408
4-[(4-methyl-3-nitroanilino)methyl]cyclohexan-1-ol
CID 106130779
4-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,6-dimethylaniline
CID 66348583
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pyridine-2-carboxylic acid
CID 62233203
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline (CID 62912118) is N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline is Cc1ccc(NCC2Cc3ccccc3O2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline?
The InChIKey is GRCVPLVIHGKIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-6-7-13(9-15(11)18(19)20)17-10-14-8-12-4-2-3-5-16(12)21-14/h2-7,9,14,17H,8,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline?
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline has a molecular weight of 284.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline is sourced from PubChem (CID 62912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).