1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine

C15H26N4O2 — CID 80796438

IUPAC1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-12(2)18(4)11-6-5-10-17-14-9-7-8-13(16-3)15(14)19(20)21/h7-9,12,16-17H,5-6,10-11H2,1-4H3
InChIKeyRAKUVYDBFSYDAE-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds9

About 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine

1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80796438) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
PubChem CID80796438
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-12(2)18(4)11-6-5-10-17-14-9-7-8-13(16-3)15(14)19(20)21/h7-9,12,16-17H,5-6,10-11H2,1-4H3
InChIKeyRAKUVYDBFSYDAE-UHFFFAOYSA-N
XLogP3.17
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-hydrazinyl-2-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 80899786
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
5-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
N,N-dimethyl-2-[3-(methylamino)-2-nitroanilino]acetamide
CID 80783693
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine (CID 80796438) is 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine is CNc1cccc(NCCCCN(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is RAKUVYDBFSYDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-12(2)18(4)11-6-5-10-17-14-9-7-8-13(16-3)15(14)19(20)21/h7-9,12,16-17H,5-6,10-11H2,1-4H3.
What are the key properties of 1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.17, 9 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-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80796438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).