3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile

C14H18N4O2 — CID 104713599

IUPAC3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
SMILESCN1CCCC(CNc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N4O2/c1-17-6-2-3-12(10-17)9-16-13-7-11(8-15)4-5-14(13)18(19)20/h4-5,7,12,16H,2-3,6,9-10H2,1H3
InChIKeyDYSGQSRCPGVASE-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.22
Rot. Bonds4

About 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile

3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile (PubChem CID 104713599) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
PubChem CID104713599
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
SMILESCN1CCCC(CNc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N4O2/c1-17-6-2-3-12(10-17)9-16-13-7-11(8-15)4-5-14(13)18(19)20/h4-5,7,12,16H,2-3,6,9-10H2,1H3
InChIKeyDYSGQSRCPGVASE-UHFFFAOYSA-N
XLogP2.22
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
4-acetyl-3-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 133457890
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-nitro-3-(propylamino)benzonitrile
CID 115763494

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile (CID 104713599) is 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile is CN1CCCC(CNc2cc(C#N)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile?
The InChIKey is DYSGQSRCPGVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17-6-2-3-12(10-17)9-16-13-7-11(8-15)4-5-14(13)18(19)20/h4-5,7,12,16H,2-3,6,9-10H2,1H3.
What are the key properties of 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile?
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 104713599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).