N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline

C15H23N3O3 — CID 107351334

IUPACN-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)CC2CCCOC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-16-15-13(6-3-7-14(15)18(19)20)10-17(2)9-12-5-4-8-21-11-12/h3,6-7,12,16H,4-5,8-11H2,1-2H3
InChIKeyKTZMJBSKUMWYFL-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.49
Rot. Bonds6

About N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline

N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline (PubChem CID 107351334) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
PubChem CID107351334
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCNc1c(CN(C)CC2CCCOC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-16-15-13(6-3-7-14(15)18(19)20)10-17(2)9-12-5-4-8-21-11-12/h3,6-7,12,16H,4-5,8-11H2,1-2H3
InChIKeyKTZMJBSKUMWYFL-UHFFFAOYSA-N
XLogP2.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.49
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-[(2-hydrazinyl-3-nitrophenyl)methyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107353064
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351335
N-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351297
N-methyl-3-[[methyl(oxan-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 63711795
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
2-amino-N-methyl-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115679005
N-methyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]-1,1-dioxothiolan-3-amine
CID 107350912
N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350871
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351141

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The IUPAC name of N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline (CID 107351334) is N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline is CNc1c(CN(C)CC2CCCOC2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The InChIKey is KTZMJBSKUMWYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-15-13(6-3-7-14(15)18(19)20)10-17(2)9-12-5-4-8-21-11-12/h3,6-7,12,16H,4-5,8-11H2,1-2H3.
What are the key properties of N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).