2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline

C16H17N3O2 — CID 107351228

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
SMILESCNc1c(CN2Cc3ccccc3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-17-16-14(7-4-8-15(16)19(20)21)11-18-9-12-5-2-3-6-13(12)10-18/h2-8,17H,9-11H2,1H3
InChIKeyLXAPJQFTQPTYQX-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.15
Rot. Bonds4

About 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline

2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline (PubChem CID 107351228) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
PubChem CID107351228
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
SMILESCNc1c(CN2Cc3ccccc3C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O2/c1-17-16-14(7-4-8-15(16)19(20)21)11-18-9-12-5-2-3-6-13(12)10-18/h2-8,17H,9-11H2,1H3
InChIKeyLXAPJQFTQPTYQX-UHFFFAOYSA-N
XLogP3.15
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.15
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

2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
N-methyl-2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]aniline
CID 107351669
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
5-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrimidin-2-one
CID 107351893

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline (CID 107351228) is 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline is CNc1c(CN2Cc3ccccc3C2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline?
The InChIKey is LXAPJQFTQPTYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-17-16-14(7-4-8-15(16)19(20)21)11-18-9-12-5-2-3-6-13(12)10-18/h2-8,17H,9-11H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline?
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline is sourced from PubChem (CID 107351228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).