2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol

C12H16N2O3 — CID 111423236

IUPAC2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-2-6-13(7-8-15)10-11-4-3-5-12(9-11)14(16)17/h2-5,9,15H,1,6-8,10H2
InChIKeyQAVSGWNLBCIEIS-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.58
Rot. Bonds7

About 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol

2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol (PubChem CID 111423236) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
PubChem CID111423236
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-2-6-13(7-8-15)10-11-4-3-5-12(9-11)14(16)17/h2-5,9,15H,1,6-8,10H2
InChIKeyQAVSGWNLBCIEIS-UHFFFAOYSA-N
XLogP1.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 111423094
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzamide
CID 111423290
2-[(3-nitrophenyl)methyl-pentan-3-ylamino]ethanol
CID 62014876
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
CID 157363920
CID 157363920
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 66568364
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol (CID 111423236) is 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol?
The InChIKey is QAVSGWNLBCIEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-6-13(7-8-15)10-11-4-3-5-12(9-11)14(16)17/h2-5,9,15H,1,6-8,10H2.
What are the key properties of 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol?
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol has a molecular weight of 236.27 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 111423236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).