3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol

C10H14N2O4 — CID 171858052

IUPAC3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-11-6-9(13)10(14)7-3-2-4-8(5-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3
InChIKeyFJWKSOZECZSWNP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.21
Rot. Bonds5

About 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol

3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol (PubChem CID 171858052) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
PubChem CID171858052
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
SMILESCNCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O4/c1-11-6-9(13)10(14)7-3-2-4-8(5-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3
InChIKeyFJWKSOZECZSWNP-UHFFFAOYSA-N
XLogP0.21
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.21
H-Bond Donors ≤ 53
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

N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
1-(3-iodophenyl)-3-(methylamino)propane-1,2-diol
CID 171859200
3-(methylamino)-1-[3-(methylamino)phenyl]propane-1,2-diol
CID 171857694
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
N-[3-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]acetamide
CID 171858433
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol?
The IUPAC name of 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol (CID 171858052) is 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol?
The canonical SMILES for 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol is CNCC(O)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol?
The InChIKey is FJWKSOZECZSWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-11-6-9(13)10(14)7-3-2-4-8(5-7)12(15)16/h2-5,9-11,13-14H,6H2,1H3.
What are the key properties of 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol?
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol has a molecular weight of 226.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol is sourced from PubChem (CID 171858052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).