1-[(2-nitrophenyl)methyl]piperidin-4-amine

C12H17N3O2 — CID 29009713

IUPAC1-[(2-nitrophenyl)methyl]piperidin-4-amine
SMILESNC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17/h1-4,11H,5-9,13H2
InChIKeyMCFRXOSUIPWFME-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.52
Rot. Bonds3

About 1-[(2-nitrophenyl)methyl]piperidin-4-amine

1-[(2-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 29009713) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]piperidin-4-amine
PubChem CID29009713
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[(2-nitrophenyl)methyl]piperidin-4-amine
SMILESNC1CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17/h1-4,11H,5-9,13H2
InChIKeyMCFRXOSUIPWFME-UHFFFAOYSA-N
XLogP1.52
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.52
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-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905304
1-[(2-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 67027571
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
N-methyl-1-[(2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119905707
2-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63905463
1-cyclohexyl-3-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]urea
CID 47070677

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[(2-nitrophenyl)methyl]piperidin-4-amine (CID 29009713) is 1-[(2-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]piperidin-4-amine is NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(2-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is MCFRXOSUIPWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-11-5-7-14(8-6-11)9-10-3-1-2-4-12(10)15(16)17/h1-4,11H,5-9,13H2.
What are the key properties of 1-[(2-nitrophenyl)methyl]piperidin-4-amine?
1-[(2-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 235.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 29009713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).