1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 80785885

IUPAC1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9(2)7-8-14-11-6-4-5-10(13-3)12(11)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyJVOBMBPTQOREDP-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.09
Rot. Bonds6

About 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine

1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80785885) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
PubChem CID80785885
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O2/c1-9(2)7-8-14-11-6-4-5-10(13-3)12(11)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyJVOBMBPTQOREDP-UHFFFAOYSA-N
XLogP3.09
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-hydrazinyl-N-(3-methylbutyl)-2-nitroaniline
CID 80931845
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
3-N-[1-(dimethylamino)-4-methylpentan-2-yl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80783851
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine (CID 80785885) is 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine is CNc1cccc(NCCC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is JVOBMBPTQOREDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)7-8-14-11-6-4-5-10(13-3)12(11)15(16)17/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80785885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).