N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline

C16H16N2O3 — CID 43804373

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc3c(c2)CCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-14(3-2-4-15(11)18(19)20)17-10-12-5-6-16-13(9-12)7-8-21-16/h2-6,9,17H,7-8,10H2,1H3
InChIKeyJMWWEZSTRMURFO-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.45
Rot. Bonds4

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline (PubChem CID 43804373) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
PubChem CID43804373
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
SMILESCc1c(NCc2ccc3c(c2)CCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11-14(3-2-4-15(11)18(19)20)17-10-12-5-6-16-13(9-12)7-8-21-16/h2-6,9,17H,7-8,10H2,1H3
InChIKeyJMWWEZSTRMURFO-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.45
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-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-nitroaniline
CID 43804323
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,6-dimethylphenol
CID 43804425
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-propan-2-ylaniline
CID 43804020
1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-fluorobenzene-1,2-diamine
CID 115127091
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-iodo-2-methylaniline
CID 43804363
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-5-methylaniline
CID 43804057
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline (CID 43804373) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline is Cc1c(NCc2ccc3c(c2)CCO3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline?
The InChIKey is JMWWEZSTRMURFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11-14(3-2-4-15(11)18(19)20)17-10-12-5-6-16-13(9-12)7-8-21-16/h2-6,9,17H,7-8,10H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 3.45, 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-5-ylmethyl)-2-methyl-3-nitroaniline is sourced from PubChem (CID 43804373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).