1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine

C15H24N4O2 — CID 80785577

IUPAC1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCCN2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N4O2/c1-2-16-13-10-14(12-15(11-13)19(20)21)17-6-9-18-7-4-3-5-8-18/h10-12,16-17H,2-9H2,1H3
InChIKeyXBSQHDUFRMSQOO-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.92
Rot. Bonds7

About 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine

1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine (PubChem CID 80785577) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
PubChem CID80785577
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
SMILESCCNc1cc(NCCN2CCCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N4O2/c1-2-16-13-10-14(12-15(11-13)19(20)21)17-6-9-18-7-4-3-5-8-18/h10-12,16-17H,2-9H2,1H3
InChIKeyXBSQHDUFRMSQOO-UHFFFAOYSA-N
XLogP2.92
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.92
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

N-ethyl-3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80879267
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-ethyl-5-N-(2-pyrrolidin-1-ylethyl)pyridine-3,5-diamine
CID 113423980
N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
3-N-(cyclohexylmethyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80783944
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80841936
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine (CID 80785577) is 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine is CCNc1cc(NCCN2CCCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine?
The InChIKey is XBSQHDUFRMSQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-2-16-13-10-14(12-15(11-13)19(20)21)17-6-9-18-7-4-3-5-8-18/h10-12,16-17H,2-9H2,1H3.
What are the key properties of 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine?
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine has a molecular weight of 292.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80785577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).