N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride

C13H20ClN3O2 — CID 119918159

IUPACN-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCNC1CCCN(Cc2cccc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-14-12-5-3-7-15(10-12)9-11-4-2-6-13(8-11)16(17)18;/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3;1H
InChIKeyNHVNEJDVJNAHBI-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.20
Rot. Bonds4

About N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride

N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (PubChem CID 119918159) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
PubChem CID119918159
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC NameN-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
SMILESCNC1CCCN(Cc2cccc([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-14-12-5-3-7-15(10-12)9-11-4-2-6-13(8-11)16(17)18;/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3;1H
InChIKeyNHVNEJDVJNAHBI-UHFFFAOYSA-N
XLogP2.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.20
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

1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
(3R)-1-benzyl-N-methylpiperidin-3-amine;sulfane
CID 162106706
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913108
2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The IUPAC name of N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride (CID 119918159) is N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is CNC1CCCN(Cc2cccc([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
The InChIKey is NHVNEJDVJNAHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-14-12-5-3-7-15(10-12)9-11-4-2-6-13(8-11)16(17)18;/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3;1H.
What are the key properties of N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride?
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119918159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).