N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine

C13H20N4O2 — CID 103989960

IUPACN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
SMILESCN1CCC(C)(CNc2cccnc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O2/c1-13(5-8-16(2)9-6-13)10-15-11-4-3-7-14-12(11)17(18)19/h3-4,7,15H,5-6,8-10H2,1-2H3
InChIKeyUDEQABVZHIYNEM-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.13
Rot. Bonds4

About N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine

N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine (PubChem CID 103989960) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
PubChem CID103989960
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC NameN-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
SMILESCN1CCC(C)(CNc2cccnc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O2/c1-13(5-8-16(2)9-6-13)10-15-11-4-3-7-14-12(11)17(18)19/h3-4,7,15H,5-6,8-10H2,1-2H3
InChIKeyUDEQABVZHIYNEM-UHFFFAOYSA-N
XLogP2.13
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.13
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-[(4-methyloxan-4-yl)methyl]-2-nitropyridin-3-amine
CID 113253043
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
8-N-[(1,4-dimethylpiperidin-4-yl)methyl]quinoline-5,8-diamine
CID 107163030
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
2-N-[(1,4-dimethylpiperidin-4-yl)methyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107165493
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 103989953
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
N-[(2-methylcyclopropyl)methyl]-2-nitropyridin-3-amine
CID 115586099
N-methyl-2-nitropyridin-3-amine
CID 555983
ethyl 2-[(1,4-dimethylpiperidin-4-yl)methylamino]pyridine-3-carboxylate
CID 107164465

Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine?
The IUPAC name of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine (CID 103989960) is N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine.
What is the SMILES notation for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine?
The canonical SMILES for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine is CN1CCC(C)(CNc2cccnc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine?
The InChIKey is UDEQABVZHIYNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-13(5-8-16(2)9-6-13)10-15-11-4-3-7-14-12(11)17(18)19/h3-4,7,15H,5-6,8-10H2,1-2H3.
What are the key properties of N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine?
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine has a molecular weight of 264.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine is sourced from PubChem (CID 103989960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).