1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine

C13H15N3O3 — CID 80832675

IUPAC1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCc2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-6-7-10(19-9)8-15-12-5-3-4-11(14-2)13(12)16(17)18/h3-7,14-15H,8H2,1-2H3
InChIKeyRNDMPARMUMBXDO-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.15
Rot. Bonds5

About 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine

1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80832675) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
PubChem CID80832675
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCc2ccc(C)o2)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-9-6-7-10(19-9)8-15-12-5-3-4-11(14-2)13(12)16(17)18/h3-7,14-15H,8H2,1-2H3
InChIKeyRNDMPARMUMBXDO-UHFFFAOYSA-N
XLogP3.15
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-iodo-N-[(5-methylfuran-2-yl)methyl]aniline
CID 28978222
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
1-N-methyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-nitrobenzene-1,3-diamine
CID 106424176

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine (CID 80832675) is 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine is CNc1cccc(NCc2ccc(C)o2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is RNDMPARMUMBXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-6-7-10(19-9)8-15-12-5-3-4-11(14-2)13(12)16(17)18/h3-7,14-15H,8H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 261.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80832675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).