4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol

C14H21N3O4 — CID 107351626

IUPAC4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)CC1(O)CCOCC1
InChIInChI=1S/C14H21N3O4/c1-16(10-14(18)5-7-21-8-6-14)9-11-3-2-4-12(13(11)15)17(19)20/h2-4,18H,5-10,15H2,1H3
InChIKeyMYEYATGNQAZIET-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.15
Rot. Bonds5

About 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol

4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol (PubChem CID 107351626) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
PubChem CID107351626
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
SMILESCN(Cc1cccc([N+](=O)[O-])c1N)CC1(O)CCOCC1
InChIInChI=1S/C14H21N3O4/c1-16(10-14(18)5-7-21-8-6-14)9-11-3-2-4-12(13(11)15)17(19)20/h2-4,18H,5-10,15H2,1H3
InChIKeyMYEYATGNQAZIET-UHFFFAOYSA-N
XLogP1.15
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-nitrophenyl)methyl]-N-methyloxan-4-amine
CID 107350901
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzamide
CID 114952943
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351335
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]benzonitrile
CID 114949366
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
CID 114952266
4-[(N,5-dimethyl-2-nitroanilino)methyl]oxan-4-ol
CID 114952117
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol (CID 107351626) is 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol is CN(Cc1cccc([N+](=O)[O-])c1N)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol?
The InChIKey is MYEYATGNQAZIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-16(10-14(18)5-7-21-8-6-14)9-11-3-2-4-12(13(11)15)17(19)20/h2-4,18H,5-10,15H2,1H3.
What are the key properties of 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol?
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol has a molecular weight of 295.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 107351626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).