3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine

C14H22N4O2 — CID 106643160

IUPAC3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(CC1CCCNC1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-11(2)17(10-12-5-3-7-15-9-12)14-13(18(19)20)6-4-8-16-14/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3
InChIKeyXYJKWXAGQFIMJD-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.20
Rot. Bonds5

About 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine

3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine (PubChem CID 106643160) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
PubChem CID106643160
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine
SMILESCC(C)N(CC1CCCNC1)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O2/c1-11(2)17(10-12-5-3-7-15-9-12)14-13(18(19)20)6-4-8-16-14/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3
InChIKeyXYJKWXAGQFIMJD-UHFFFAOYSA-N
XLogP2.20
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.20
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-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
3-nitro-N-(piperidin-4-ylmethyl)-N-propan-2-ylpyridin-2-amine
CID 79719994
2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-3-amine
CID 106643092
5-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 106643102
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
5-chloro-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643084
N-methyl-3-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine;hydrochloride
CID 71642416
3-nitro-2-[3-[(3R)-piperidin-3-yl]propoxy]pyridine
CID 97177823
2-iodo-4-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643018
3-nitro-2-piperidin-3-ylsulfonylpyridine
CID 71635609
N-[(2-chloro-3-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106637770
N-(cyclopropylmethyl)-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620104

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine?
The IUPAC name of 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine (CID 106643160) is 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine.
What is the SMILES notation for 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine?
The canonical SMILES for 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine is CC(C)N(CC1CCCNC1)c1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine?
The InChIKey is XYJKWXAGQFIMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-11(2)17(10-12-5-3-7-15-9-12)14-13(18(19)20)6-4-8-16-14/h4,6,8,11-12,15H,3,5,7,9-10H2,1-2H3.
What are the key properties of 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine?
3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine has a molecular weight of 278.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 106643160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).