1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol

C12H19N3O3 — CID 56981591

IUPAC1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
SMILESCNc1c(CC(O)CN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-13-12-9(7-10(16)8-14(2)3)5-4-6-11(12)15(17)18/h4-6,10,13,16H,7-8H2,1-3H3
InChIKeyJVVDKGGDYGLNNY-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.10
Rot. Bonds6

About 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol

1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol (PubChem CID 56981591) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol.

Molecular Properties

Compound Name1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
PubChem CID56981591
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
SMILESCNc1c(CC(O)CN(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-13-12-9(7-10(16)8-14(2)3)5-4-6-11(12)15(17)18/h4-6,10,13,16H,7-8H2,1-3H3
InChIKeyJVVDKGGDYGLNNY-UHFFFAOYSA-N
XLogP1.10
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
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

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CID 107350713
N-methyl-2-[[methyl-(2-methylcyclohexyl)amino]methyl]-6-nitroaniline
CID 107351113
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
CID 107351219
1-(2-hydrazinyl-3-nitrophenyl)-N,N-dimethylmethanamine
CID 107353006
N,2-dimethyl-N-[[2-(methylamino)-3-nitrophenyl]methyl]oxolan-3-amine
CID 107351494
N-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351141
2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
CID 107351000
N-methyl-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-nitroaniline
CID 107350871
N-[2-(dimethylamino)ethyl]-2-(methylamino)-3-nitrobenzamide
CID 112580559
N-methyl-2-nitro-6-(oxan-4-yloxymethyl)aniline
CID 107352339
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
N',N'-dimethyl-2-(methylamino)-3-nitrobenzohydrazide
CID 112580635

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol?
The IUPAC name of 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol (CID 56981591) is 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol.
What is the SMILES notation for 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol?
The canonical SMILES for 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol is CNc1c(CC(O)CN(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol?
The InChIKey is JVVDKGGDYGLNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-13-12-9(7-10(16)8-14(2)3)5-4-6-11(12)15(17)18/h4-6,10,13,16H,7-8H2,1-3H3.
What are the key properties of 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol?
1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol has a molecular weight of 253.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol is sourced from PubChem (CID 56981591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).