N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine

C13H19N3O2 — CID 63249523

IUPACN-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O2/c1-14-10-11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyUHTRAEPNOBVYTE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds4

About N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine

N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine (PubChem CID 63249523) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
PubChem CID63249523
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine
SMILESCNCC1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H19N3O2/c1-14-10-11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9,11,14H,5-8,10H2,1H3
InChIKeyUHTRAEPNOBVYTE-UHFFFAOYSA-N
XLogP2.03
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-benzyl-1-(3-nitrophenyl)piperidine
CID 11652301
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-[1-(3-nitrophenyl)piperidin-4-yl]ethanamine
CID 55215914
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
N,4-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 113283121
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312
4-methyl-1-(3-nitrophenyl)piperidin-3-ol
CID 113347866

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine (CID 63249523) is N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine is CNCC1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine?
The InChIKey is UHTRAEPNOBVYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-14-10-11-5-7-15(8-6-11)12-3-2-4-13(9-12)16(17)18/h2-4,9,11,14H,5-8,10H2,1H3.
What are the key properties of N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine?
N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine has a molecular weight of 249.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(3-nitrophenyl)piperidin-4-yl]methanamine is sourced from PubChem (CID 63249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).