1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

C12H19N3O4 — CID 107351197

IUPAC1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H19N3O4/c1-14(7-10(16)8-19-2)6-9-4-3-5-11(12(9)13)15(17)18/h3-5,10,16H,6-8,13H2,1-2H3
InChIKeyZIYMTVPTRCXSEK-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.62
Rot. Bonds7

About 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol

1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 107351197) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
PubChem CID107351197
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H19N3O4/c1-14(7-10(16)8-19-2)6-9-4-3-5-11(12(9)13)15(17)18/h3-5,10,16H,6-8,13H2,1-2H3
InChIKeyZIYMTVPTRCXSEK-UHFFFAOYSA-N
XLogP0.62
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.62
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

1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
1-[(2-chloro-4-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016553
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
2-[[methyl(thiophen-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350844
1-methoxy-3-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-ol
CID 62016357
N'-[(2-amino-3-nitrophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 107351082
2-[(2-amino-3-nitrophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 107351216
4-[[(2-amino-3-nitrophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 107351626
1-methoxy-3-[methyl(quinolin-8-ylmethyl)amino]propan-2-ol
CID 62016123
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol (CID 107351197) is 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)Cc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is ZIYMTVPTRCXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-14(7-10(16)8-19-2)6-9-4-3-5-11(12(9)13)15(17)18/h3-5,10,16H,6-8,13H2,1-2H3.
What are the key properties of 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 107351197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).