2-[(3-amino-4-nitrophenyl)methylamino]ethanol

C9H13N3O3 — CID 135197451

IUPAC2-[(3-amino-4-nitrophenyl)methylamino]ethanol
SMILESNc1cc(CNCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c10-8-5-7(6-11-3-4-13)1-2-9(8)12(14)15/h1-2,5,11,13H,3-4,6,10H2
InChIKeyVHVUPIRQJALXSB-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.26
Rot. Bonds5

About 2-[(3-amino-4-nitrophenyl)methylamino]ethanol

2-[(3-amino-4-nitrophenyl)methylamino]ethanol (PubChem CID 135197451) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[(3-amino-4-nitrophenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-[(3-amino-4-nitrophenyl)methylamino]ethanol
PubChem CID135197451
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[(3-amino-4-nitrophenyl)methylamino]ethanol
SMILESNc1cc(CNCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O3/c10-8-5-7(6-11-3-4-13)1-2-9(8)12(14)15/h1-2,5,11,13H,3-4,6,10H2
InChIKeyVHVUPIRQJALXSB-UHFFFAOYSA-N
XLogP0.26
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
5-(bromomethyl)-2-nitroaniline
CID 91281437
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
5-benzyl-2-nitroaniline
CID 166873369
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-nitrophenyl)methylamino]ethanol?
The IUPAC name of 2-[(3-amino-4-nitrophenyl)methylamino]ethanol (CID 135197451) is 2-[(3-amino-4-nitrophenyl)methylamino]ethanol.
What is the SMILES notation for 2-[(3-amino-4-nitrophenyl)methylamino]ethanol?
The canonical SMILES for 2-[(3-amino-4-nitrophenyl)methylamino]ethanol is Nc1cc(CNCCO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-amino-4-nitrophenyl)methylamino]ethanol?
The InChIKey is VHVUPIRQJALXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-8-5-7(6-11-3-4-13)1-2-9(8)12(14)15/h1-2,5,11,13H,3-4,6,10H2.
What are the key properties of 2-[(3-amino-4-nitrophenyl)methylamino]ethanol?
2-[(3-amino-4-nitrophenyl)methylamino]ethanol has a molecular weight of 211.22 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-nitrophenyl)methylamino]ethanol is sourced from PubChem (CID 135197451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).