3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine

C12H20N4O2 — CID 80807015

IUPAC3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
SMILESCC(CCN(C)C)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O2/c1-9(4-5-15(2)3)14-11-6-10(13)7-12(8-11)16(17)18/h6-9,14H,4-5,13H2,1-3H3
InChIKeyOLAYPLMCPKEBNO-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.93
Rot. Bonds6

About 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine

3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine (PubChem CID 80807015) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
PubChem CID80807015
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
SMILESCC(CCN(C)C)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O2/c1-9(4-5-15(2)3)14-11-6-10(13)7-12(8-11)16(17)18/h6-9,14H,4-5,13H2,1-3H3
InChIKeyOLAYPLMCPKEBNO-UHFFFAOYSA-N
XLogP1.93
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
3-hydrazinyl-N-(6-methylheptan-2-yl)-5-nitroaniline
CID 80897006
3-fluoro-5-nitro-N-pentan-2-ylaniline
CID 60876122
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80802455
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
2-amino-N-[4-(dimethylamino)butan-2-yl]-5-nitropyridine-3-carboxamide
CID 104589638
1-N,1-N-dimethyl-3-N-(5-nitro-1H-pyrazol-4-yl)butane-1,3-diamine
CID 114995608
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine (CID 80807015) is 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine is CC(CCN(C)C)Nc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine?
The InChIKey is OLAYPLMCPKEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-9(4-5-15(2)3)14-11-6-10(13)7-12(8-11)16(17)18/h6-9,14H,4-5,13H2,1-3H3.
What are the key properties of 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine?
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80807015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).