N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine

C13H19N3O3 — CID 107350901

IUPACN-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)C1CCOCC1
InChIInChI=1S/C13H19N3O3/c1-15(11-5-7-19-8-6-11)9-10-3-2-4-12(13(10)14)16(17)18/h2-4,11H,5-9,14H2,1H3
InChIKeyVDKLXNIQRCKEHN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds4

About N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine

N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 107350901) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
PubChem CID107350901
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)C1CCOCC1
InChIInChI=1S/C13H19N3O3/c1-15(11-5-7-19-8-6-11)9-10-3-2-4-12(13(10)14)16(17)18/h2-4,11H,5-9,14H2,1H3
InChIKeyVDKLXNIQRCKEHN-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.79
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

2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351335
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
N-methyl-N-[(2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 75408181
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
2-[[cyclopentyl(methyl)amino]methyl]-6-nitro-N-propylaniline
CID 107350798
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
4-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 107348198
2-amino-N-methyl-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 115878724
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine (CID 107350901) is N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine is CN(Cc1cccc([N+](=O)[O-])c1N)C1CCOCC1.
What is the InChIKey of N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is VDKLXNIQRCKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15(11-5-7-19-8-6-11)9-10-3-2-4-12(13(10)14)16(17)18/h2-4,11H,5-9,14H2,1H3.
What are the key properties of N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine?
N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 265.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 107350901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).