benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

C16H20N2O4 — CID 174445596

IUPACbenzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN(C)Cc1ccc([N+](=O)[O-])cc1.Oc1ccccc1O
InChIInChI=1S/C10H14N2O2.C6H6O2/c1-3-11(2)8-9-4-6-10(7-5-9)12(13)14;7-5-3-1-2-4-6(5)8/h4-7H,3,8H2,1-2H3;1-4,7-8H
InChIKeyIENKTEROOIVOLJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.14
Rot. Bonds4

About benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine

benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 174445596) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Namebenzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID174445596
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN(C)Cc1ccc([N+](=O)[O-])cc1.Oc1ccccc1O
InChIInChI=1S/C10H14N2O2.C6H6O2/c1-3-11(2)8-9-4-6-10(7-5-9)12(13)14;7-5-3-1-2-4-6(5)8/h4-7H,3,8H2,1-2H3;1-4,7-8H
InChIKeyIENKTEROOIVOLJ-UHFFFAOYSA-N
XLogP3.14
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 133274058
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
N-(2-bromophenyl)-2-[methyl-[(4-nitrophenyl)methyl]amino]acetamide
CID 9252615
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768
2-azido-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 59154713
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
azane;1-ethyl-4-nitrobenzene
CID 19043225
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine (CID 174445596) is benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is CCN(C)Cc1ccc([N+](=O)[O-])cc1.Oc1ccccc1O.
What is the InChIKey of benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is IENKTEROOIVOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.C6H6O2/c1-3-11(2)8-9-4-6-10(7-5-9)12(13)14;7-5-3-1-2-4-6(5)8/h4-7H,3,8H2,1-2H3;1-4,7-8H.
What are the key properties of benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine?
benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 304.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;N-methyl-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 174445596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).