3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride

C17H25ClN2O2 — CID 120611037

IUPAC3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
SMILESCC1(C)C(NC(=O)CCc2ccccc2N)C2CCOC21.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-17(2)15(12-9-10-21-16(12)17)19-14(20)8-7-11-5-3-4-6-13(11)18;/h3-6,12,15-16H,7-10,18H2,1-2H3,(H,19,20);1H
InChIKeyWVGUWYMLDGLEJD-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.55
Rot. Bonds4

About 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride

3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride (PubChem CID 120611037) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
PubChem CID120611037
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
SMILESCC1(C)C(NC(=O)CCc2ccccc2N)C2CCOC21.Cl
InChIInChI=1S/C17H24N2O2.ClH/c1-17(2)15(12-9-10-21-16(12)17)19-14(20)8-7-11-5-3-4-6-13(11)18;/h3-6,12,15-16H,7-10,18H2,1-2H3,(H,19,20);1H
InChIKeyWVGUWYMLDGLEJD-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.55
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

3-amino-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 100643144
2-amino-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)benzamide
CID 119945623
3-(2-aminophenyl)-N-(2,2-dimethylcyclohexyl)propanamide
CID 79872318
3-(2-aminophenyl)-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 120610600
3-(2-aminophenyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide;hydrochloride
CID 120607988
3-(2-aminophenyl)-N-(4-propan-2-ylcyclohexyl)propanamide;hydrochloride
CID 120611579
2-amino-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride
CID 119329831
3-(2-aminophenyl)-N-(3-methyloxolan-3-yl)propanamide;hydrochloride
CID 120613594
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
3-(2-aminophenyl)-N-(2-ethylcyclohexyl)propanamide;hydrochloride
CID 120609307
3-(2-aminophenyl)-N-(3-methoxy-2,2,3-trimethylcyclobutyl)propanamide
CID 120611761
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(1-phenylcyclopropyl)urea
CID 97216512

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride (CID 120611037) is 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride is CC1(C)C(NC(=O)CCc2ccccc2N)C2CCOC21.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride?
The InChIKey is WVGUWYMLDGLEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c1-17(2)15(12-9-10-21-16(12)17)19-14(20)8-7-11-5-3-4-6-13(11)18;/h3-6,12,15-16H,7-10,18H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride?
3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 120611037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).