4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile

C16H22N4O2 — CID 60505867

IUPAC4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
SMILESCC1CCCN(C(C)CNc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N4O2/c1-12-4-3-7-19(11-12)13(2)10-18-15-6-5-14(9-17)8-16(15)20(21)22/h5-6,8,12-13,18H,3-4,7,10-11H2,1-2H3
InChIKeyIUASXBRETLKARS-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.00
Rot. Bonds5

About 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile

4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile (PubChem CID 60505867) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
PubChem CID60505867
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile
SMILESCC1CCCN(C(C)CNc2ccc(C#N)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N4O2/c1-12-4-3-7-19(11-12)13(2)10-18-15-6-5-14(9-17)8-16(15)20(21)22/h5-6,8,12-13,18H,3-4,7,10-11H2,1-2H3
InChIKeyIUASXBRETLKARS-UHFFFAOYSA-N
XLogP3.00
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.00
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

N-[2-(3-methylpiperidin-1-yl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 60505928
N-[2-(3-methylpiperidin-1-yl)propyl]-4-nitroaniline
CID 60505986
2,4-dinitro-N-(2-pyrrolidin-1-ylpropyl)aniline
CID 112726808
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-nitrobenzonitrile
CID 16558694
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 52504590
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile (CID 60505867) is 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile is CC1CCCN(C(C)CNc2ccc(C#N)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile?
The InChIKey is IUASXBRETLKARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-12-4-3-7-19(11-12)13(2)10-18-15-6-5-14(9-17)8-16(15)20(21)22/h5-6,8,12-13,18H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile?
4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylpiperidin-1-yl)propylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 60505867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).