3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine

C14H22N4O2 — CID 80812500

IUPAC3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCN1CCC(CNc2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H22N4O2/c1-2-17-8-6-11(7-9-17)10-16-13-5-3-4-12(15)14(13)18(19)20/h3-5,11,16H,2,6-10,15H2,1H3
InChIKeySMBPKOVFTMUPBM-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.32
Rot. Bonds5

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

3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine (PubChem CID 80812500) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
PubChem CID80812500
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
SMILESCCN1CCC(CNc2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C14H22N4O2/c1-2-17-8-6-11(7-9-17)10-16-13-5-3-4-12(15)14(13)18(19)20/h3-5,11,16H,2,6-10,15H2,1H3
InChIKeySMBPKOVFTMUPBM-UHFFFAOYSA-N
XLogP2.32
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.32
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

N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
2-amino-3-[(1-ethylpiperidin-4-yl)methylamino]benzamide
CID 115545622
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
N-[(1-ethylpiperidin-4-yl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80901669
2-N-[(1-ethylpiperidin-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 62375945
3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
CID 133393831
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507744

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine (CID 80812500) is 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine is CCN1CCC(CNc2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine?
The InChIKey is SMBPKOVFTMUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-17-8-6-11(7-9-17)10-16-13-5-3-4-12(15)14(13)18(19)20/h3-5,11,16H,2,6-10,15H2,1H3.
What are the key properties of 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine?
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80812500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).