N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide

C14H20N2O2 — CID 81324524

IUPACN-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NC(C)c2cccc(N)c2)O1
InChIInChI=1S/C14H20N2O2/c1-9-6-7-13(18-9)14(17)16-10(2)11-4-3-5-12(15)8-11/h3-5,8-10,13H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyMLYSKOVBLZTQRQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.01
Rot. Bonds3

About N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide

N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide (PubChem CID 81324524) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
PubChem CID81324524
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)NC(C)c2cccc(N)c2)O1
InChIInChI=1S/C14H20N2O2/c1-9-6-7-13(18-9)14(17)16-10(2)11-4-3-5-12(15)8-11/h3-5,8-10,13H,6-7,15H2,1-2H3,(H,16,17)
InChIKeyMLYSKOVBLZTQRQ-UHFFFAOYSA-N
XLogP2.01
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-1-phenylethyl)-5-methyloxolane-2-carboxamide
CID 81327038
N-[1-(3-aminophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 79153018
(2R,5S)-5-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102945502
5-[[(1R)-1-(3-methoxyphenyl)ethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102688768
5-methyl-N-[3-[1-(propylamino)ethyl]phenyl]oxolane-2-carboxamide
CID 81316838
(2S,5R)-5-(aminomethyl)-N-[1-(3-nitrophenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120787079
N-[1-(3-aminophenyl)ethyl]-5-methylfuran-3-carboxamide
CID 114818581
N-[1-(3-aminophenyl)ethyl]benzamide
CID 43297605
(2S,5R)-5-(aminomethyl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]oxolane-2-carboxamide
CID 120793588
N-[1-(3-aminophenyl)ethyl]-3,4,4-trimethylpentanamide
CID 63832849
N-[1-(3-aminophenyl)ethyl]-4-propan-2-ylbenzamide
CID 43297646
N-[1-(3-aminophenyl)ethyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309035

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide (CID 81324524) is N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)NC(C)c2cccc(N)c2)O1.
What is the InChIKey of N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide?
The InChIKey is MLYSKOVBLZTQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-9-6-7-13(18-9)14(17)16-10(2)11-4-3-5-12(15)8-11/h3-5,8-10,13H,6-7,15H2,1-2H3,(H,16,17).
What are the key properties of N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide?
N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide has a molecular weight of 248.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminophenyl)ethyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81324524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).