1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde

C17H20N4O4S — CID 145422298

IUPAC1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde
SMILESCNCC(O)CN.O=Cc1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1S2
InChIInChI=1S/C13H8N2O3S.C4H12N2O/c16-7-8-5-10(15(17)18)13-12(6-8)19-11-4-2-1-3-9(11)14-13;1-6-3-4(7)2-5/h1-7,14H;4,6-7H,2-3,5H2,1H3
InChIKeyFJHBSOAEPSNAQC-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.14
Rot. Bonds5

About 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde

1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde (PubChem CID 145422298) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde.

Molecular Properties

Compound Name1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde
PubChem CID145422298
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde
SMILESCNCC(O)CN.O=Cc1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1S2
InChIInChI=1S/C13H8N2O3S.C4H12N2O/c16-7-8-5-10(15(17)18)13-12(6-8)19-11-4-2-1-3-9(11)14-13;1-6-3-4(7)2-5/h1-7,14H;4,6-7H,2-3,5H2,1H3
InChIKeyFJHBSOAEPSNAQC-UHFFFAOYSA-N
XLogP2.14
TPSA130.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-ethyl-10H-phenothiazine-3-carbaldehyde
CID 174859049
1-[[1-(2-aminoethyl)piperidin-4-yl]amino]-10H-phenothiazine-3-carbaldehyde;methanamine
CID 145422295
morpholin-4-yl-(1-nitro-10H-phenothiazin-3-yl)methanone
CID 171100452
3-nitro-10H-phenothiazine-1-carbonitrile
CID 95564360
10H-phenothiazine-1-carbaldehyde
CID 12553558
7-chloro-3-methoxy-1-nitro-10H-phenothiazine
CID 71403880
3-chloro-1-nitro-9-propan-2-yl-10H-phenothiazine
CID 44623380
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117
3-chloro-10H-phenothiazine-1-carbonyl chloride
CID 57418776
1-methyl-10H-phenothiazine-4-carbaldehyde
CID 150565297

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde?
The IUPAC name of 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde (CID 145422298) is 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde.
What is the SMILES notation for 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde?
The canonical SMILES for 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde is CNCC(O)CN.O=Cc1cc2c(c([N+](=O)[O-])c1)Nc1ccccc1S2.
What is the InChIKey of 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde?
The InChIKey is FJHBSOAEPSNAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O3S.C4H12N2O/c16-7-8-5-10(15(17)18)13-12(6-8)19-11-4-2-1-3-9(11)14-13;1-6-3-4(7)2-5/h1-7,14H;4,6-7H,2-3,5H2,1H3.
What are the key properties of 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde?
1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde has a molecular weight of 376.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(methylamino)propan-2-ol;1-nitro-10H-phenothiazine-3-carbaldehyde is sourced from PubChem (CID 145422298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).