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

C14H21N3O3 — CID 107351335

IUPAC2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)CC1CCCOC1
InChIInChI=1S/C14H21N3O3/c1-16(8-11-4-3-7-20-10-11)9-12-5-2-6-13(14(12)15)17(18)19/h2,5-6,11H,3-4,7-10,15H2,1H3
InChIKeyYWOYZGORANSUJO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.04
Rot. Bonds5

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

2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline (PubChem CID 107351335) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
PubChem CID107351335
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)CC1CCCOC1
InChIInChI=1S/C14H21N3O3/c1-16(8-11-4-3-7-20-10-11)9-12-5-2-6-13(14(12)15)17(18)19/h2,5-6,11H,3-4,7-10,15H2,1H3
InChIKeyYWOYZGORANSUJO-UHFFFAOYSA-N
XLogP2.04
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
N-methyl-2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351334
2-amino-N-methyl-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115679005
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
3-[[methyl(oxan-3-ylmethyl)amino]methyl]naphthalen-2-amine
CID 63706552
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
4-methoxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 115414154
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
N-methyl-3-[[methyl(oxan-3-ylmethyl)amino]methyl]pyridin-2-amine
CID 63711795
2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711689
3-methoxy-4-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 107208438

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The IUPAC name of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline (CID 107351335) is 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline.
What is the SMILES notation for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The canonical SMILES for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline is CN(Cc1cccc([N+](=O)[O-])c1N)CC1CCCOC1.
What is the InChIKey of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
The InChIKey is YWOYZGORANSUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(8-11-4-3-7-20-10-11)9-12-5-2-6-13(14(12)15)17(18)19/h2,5-6,11H,3-4,7-10,15H2,1H3.
What are the key properties of 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline?
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline is sourced from PubChem (CID 107351335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).