1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine

C19H23N3O2 — CID 17159259

IUPAC1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O2/c23-22(24)19-8-4-7-17(13-19)14-20-18-9-11-21(12-10-18)15-16-5-2-1-3-6-16/h1-8,13,18,20H,9-12,14-15H2
InChIKeyAVAOMALIKXQGAS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.35
Rot. Bonds6

About 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine

1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 17159259) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
PubChem CID17159259
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23N3O2/c23-22(24)19-8-4-7-17(13-19)14-20-18-9-11-21(12-10-18)15-16-5-2-1-3-6-16/h1-8,13,18,20H,9-12,14-15H2
InChIKeyAVAOMALIKXQGAS-UHFFFAOYSA-N
XLogP3.35
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.35
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-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide
CID 62505759
4-[(3-nitrophenyl)methylamino]cyclohexan-1-ol
CID 28615203
N-[(3-nitrophenyl)methyl]cyclohexanamine;oxalic acid
CID 17367766
1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
CID 119165383
N-[(3-nitrophenyl)methyl]-1-propan-2-ylpyrrolidin-3-amine
CID 62505212
N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 7346272
N-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 43434614
N-[(3-nitrophenyl)methyl]piperidin-3-amine
CID 55083688
N-[(3-nitrophenyl)methyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97238331
N-[[3-(3-nitrophenoxy)phenyl]methyl]cyclopropanamine
CID 63942130
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine (CID 17159259) is 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine is O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is AVAOMALIKXQGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-22(24)19-8-4-7-17(13-19)14-20-18-9-11-21(12-10-18)15-16-5-2-1-3-6-16/h1-8,13,18,20H,9-12,14-15H2.
What are the key properties of 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 325.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 17159259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).