1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

C16H25N3O2 — CID 60875393

IUPAC1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN1CCCC(C(C)NCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H25N3O2/c1-3-18-10-4-5-15(12-18)13(2)17-11-14-6-8-16(9-7-14)19(20)21/h6-9,13,15,17H,3-5,10-12H2,1-2H3
InChIKeyTZLOYCWCUPMACE-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.80
Rot. Bonds6

About 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine

1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 60875393) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID60875393
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN1CCCC(C(C)NCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H25N3O2/c1-3-18-10-4-5-15(12-18)13(2)17-11-14-6-8-16(9-7-14)19(20)21/h6-9,13,15,17H,3-5,10-12H2,1-2H3
InChIKeyTZLOYCWCUPMACE-UHFFFAOYSA-N
XLogP2.80
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.80
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-ethylpiperidin-3-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43307907
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160
4-bromo-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-nitroaniline
CID 43746560
N-[1-(1-ethylpiperidin-3-yl)ethyl]-2-methylpropan-1-amine
CID 43307395
1-(1-ethylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 43308024
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567
N-[(4-bromophenyl)methyl]-1-(1-ethylpiperidin-4-yl)ethanamine
CID 54937659
N-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-3-yl)ethanamine
CID 43307908

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine (CID 60875393) is 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is CCN1CCCC(C(C)NCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is TZLOYCWCUPMACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-18-10-4-5-15(12-18)13(2)17-11-14-6-8-16(9-7-14)19(20)21/h6-9,13,15,17H,3-5,10-12H2,1-2H3.
What are the key properties of 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine?
1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 60875393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).