N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline

C15H14N2O4 — CID 43718277

IUPACN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2cccc3c2OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-5-6-12(7-13(10)17(18)19)16-8-11-3-2-4-14-15(11)21-9-20-14/h2-7,16H,8-9H2,1H3
InChIKeyAVXGIFKOCJODTO-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.24
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline

N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline (PubChem CID 43718277) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
PubChem CID43718277
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2cccc3c2OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-5-6-12(7-13(10)17(18)19)16-8-11-3-2-4-14-15(11)21-9-20-14/h2-7,16H,8-9H2,1H3
InChIKeyAVXGIFKOCJODTO-UHFFFAOYSA-N
XLogP3.24
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-3-nitroaniline
CID 79753840
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
N-(1,3-benzodioxol-4-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079778
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3,4-dimethylaniline
CID 43583469
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
N-(1,3-benzodioxol-4-ylmethyl)-4-iodoaniline
CID 43583834
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536
5-(1,3-benzodioxol-4-ylmethylamino)-2-hydroxybenzoic acid
CID 127031137
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-methylaniline
CID 43583335

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline (CID 43718277) is N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline is Cc1ccc(NCc2cccc3c2OCO3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline?
The InChIKey is AVXGIFKOCJODTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-5-6-12(7-13(10)17(18)19)16-8-11-3-2-4-14-15(11)21-9-20-14/h2-7,16H,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline?
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline has a molecular weight of 286.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline is sourced from PubChem (CID 43718277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).