2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride

C15H24ClN3O2 — CID 120728507

IUPAC2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-12(14-5-2-6-15(10-14)18(19)20)17-9-3-4-13(11-17)7-8-16;/h2,5-6,10,12-13H,3-4,7-9,11,16H2,1H3;1H
InChIKeyVPPQHQDERUBNFM-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.14
Rot. Bonds5

About 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride

2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120728507) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
PubChem CID120728507
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCC(c1cccc([N+](=O)[O-])c1)N1CCCC(CCN)C1.Cl
InChIInChI=1S/C15H23N3O2.ClH/c1-12(14-5-2-6-15(10-14)18(19)20)17-9-3-4-13(11-17)7-8-16;/h2,5-6,10,12-13H,3-4,7-9,11,16H2,1H3;1H
InChIKeyVPPQHQDERUBNFM-UHFFFAOYSA-N
XLogP3.14
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.14
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'}

Analyze 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[1-(3-fluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728173
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943
2-[1-[1-(3-chloro-4-fluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728172
[3-(2-aminoethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 120727457
N-methyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119923683
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 61205255
1-[4-[1-(3-nitrophenyl)ethyl]morpholin-2-yl]ethanamine
CID 81491606
1-[1-(3-nitrophenyl)propyl]azetidin-3-amine
CID 65244856
2-[1-[1-(2,4-difluorophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728118
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592253
N-methyl-1-[1-(3-nitrophenyl)propyl]piperidin-3-amine
CID 62535959

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride (CID 120728507) is 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride is CC(c1cccc([N+](=O)[O-])c1)N1CCCC(CCN)C1.Cl.
What is the InChIKey of 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is VPPQHQDERUBNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2.ClH/c1-12(14-5-2-6-15(10-14)18(19)20)17-9-3-4-13(11-17)7-8-16;/h2,5-6,10,12-13H,3-4,7-9,11,16H2,1H3;1H.
What are the key properties of 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride?
2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 313.83 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(3-nitrophenyl)ethyl]piperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120728507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).