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

C21H27N3O2 — CID 119165383

IUPAC1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
SMILESCCC(NC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O2/c1-2-21(18-9-6-10-20(15-18)24(25)26)22-19-11-13-23(14-12-19)16-17-7-4-3-5-8-17/h3-10,15,19,21-22H,2,11-14,16H2,1H3
InChIKeyHVWGIDAFRIHMQP-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.30
Rot. Bonds7

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

1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine (PubChem CID 119165383) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
PubChem CID119165383
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine
SMILESCCC(NC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H27N3O2/c1-2-21(18-9-6-10-20(15-18)24(25)26)22-19-11-13-23(14-12-19)16-17-7-4-3-5-8-17/h3-10,15,19,21-22H,2,11-14,16H2,1H3
InChIKeyHVWGIDAFRIHMQP-UHFFFAOYSA-N
XLogP4.30
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.30
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-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine
CID 79867091
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
N-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
N-[(1S)-1-phenylpropyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 96531141
N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 7346272
N-[1-(3-nitrophenyl)butyl]oxolan-3-amine
CID 80717270

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine?
The IUPAC name of 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine (CID 119165383) is 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine.
What is the SMILES notation for 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine?
The canonical SMILES for 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine is CCC(NC1CCN(Cc2ccccc2)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine?
The InChIKey is HVWGIDAFRIHMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-21(18-9-6-10-20(15-18)24(25)26)22-19-11-13-23(14-12-19)16-17-7-4-3-5-8-17/h3-10,15,19,21-22H,2,11-14,16H2,1H3.
What are the key properties of 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine?
1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine has a molecular weight of 353.47 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(3-nitrophenyl)propyl]piperidin-4-amine is sourced from PubChem (CID 119165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).