1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride

C13H20ClN3O2 — CID 119909999

IUPAC1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H19N3O2.ClH/c14-12-2-1-8-15(10-12)9-7-11-3-5-13(6-4-11)16(17)18;/h3-6,12H,1-2,7-10,14H2;1H
InChIKeyDTRQNDNAFJPJGW-UHFFFAOYSA-N
MW285.77 g/mol
LogP1.98
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride

1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride (PubChem CID 119909999) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
PubChem CID119909999
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H19N3O2.ClH/c14-12-2-1-8-15(10-12)9-7-11-3-5-13(6-4-11)16(17)18;/h3-6,12H,1-2,7-10,14H2;1H
InChIKeyDTRQNDNAFJPJGW-UHFFFAOYSA-N
XLogP1.98
TPSA72.40 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 ≤ 51.98
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

(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-methoxyphenyl)ethyl]piperidin-3-amine
CID 61296672
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
CID 48939342
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride (CID 119909999) is 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride is Cl.NC1CCCN(CCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride?
The InChIKey is DTRQNDNAFJPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c14-12-2-1-8-15(10-12)9-7-11-3-5-13(6-4-11)16(17)18;/h3-6,12H,1-2,7-10,14H2;1H.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride?
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride has a molecular weight of 285.77 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride is sourced from PubChem (CID 119909999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).