N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine

C12H18N4O2 — CID 113400635

IUPACN-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCC1(CNc2ccc([N+](=O)[O-])cn2)CCNCC1
InChIInChI=1S/C12H18N4O2/c1-12(4-6-13-7-5-12)9-15-11-3-2-10(8-14-11)16(17)18/h2-3,8,13H,4-7,9H2,1H3,(H,14,15)
InChIKeyWMZCSTZBVKIKRY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.79
Rot. Bonds4

About N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine

N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 113400635) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
PubChem CID113400635
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCC1(CNc2ccc([N+](=O)[O-])cn2)CCNCC1
InChIInChI=1S/C12H18N4O2/c1-12(4-6-13-7-5-12)9-15-11-3-2-10(8-14-11)16(17)18/h2-3,8,13H,4-7,9H2,1H3,(H,14,15)
InChIKeyWMZCSTZBVKIKRY-UHFFFAOYSA-N
XLogP1.79
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
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'}

Analyze N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]pyridin-2-amine
CID 103742874
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-nitropyridin-2-amine
CID 105418887
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine
CID 103794691
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127
N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324200
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
3-methyl-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-2-amine
CID 55261968
N-(2-methylcyclopropyl)-5-nitropyridin-2-amine
CID 62397740

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine (CID 113400635) is N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine is CC1(CNc2ccc([N+](=O)[O-])cn2)CCNCC1.
What is the InChIKey of N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is WMZCSTZBVKIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-12(4-6-13-7-5-12)9-15-11-3-2-10(8-14-11)16(17)18/h2-3,8,13H,4-7,9H2,1H3,(H,14,15).
What are the key properties of N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine?
N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 250.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 113400635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).