ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine

C15H26N4O2 — CID 142061544

IUPACethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
SMILESCC.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H20N4O2.C2H6/c1-15-7-5-10(6-8-15)16(2)13-4-3-11(17(18)19)9-12(13)14;1-2/h3-4,9-10H,5-8,14H2,1-2H3;1-2H3
InChIKeyFJUNPJZXWPNIFH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.73
Rot. Bonds3

About ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine

ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine (PubChem CID 142061544) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Nameethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
PubChem CID142061544
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nameethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
SMILESCC.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C13H20N4O2.C2H6/c1-15-7-5-10(6-8-15)16(2)13-4-3-11(17(18)19)9-12(13)14;1-2/h3-4,9-10H,5-8,14H2,1-2H3;1-2H3
InChIKeyFJUNPJZXWPNIFH-UHFFFAOYSA-N
XLogP2.73
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
CID 40677282
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
CID 172578266
2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
CID 43377423
4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5080305
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916

Frequently Asked Questions

What is the IUPAC name of ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine (CID 142061544) is ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine is CC.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine?
The InChIKey is FJUNPJZXWPNIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2.C2H6/c1-15-7-5-10(6-8-15)16(2)13-4-3-11(17(18)19)9-12(13)14;1-2/h3-4,9-10H,5-8,14H2,1-2H3;1-2H3.
What are the key properties of ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine?
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 142061544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).