3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C17H22N2O2 — CID 64835277

IUPAC3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNC(CN1C(=O)C2CC2C1=O)c1ccccc1C
InChIInChI=1S/C17H22N2O2/c1-3-8-18-15(12-7-5-4-6-11(12)2)10-19-16(20)13-9-14(13)17(19)21/h4-7,13-15,18H,3,8-10H2,1-2H3
InChIKeyGDHIGJYPEXKZHQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.04
Rot. Bonds6

About 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64835277) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64835277
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCCCNC(CN1C(=O)C2CC2C1=O)c1ccccc1C
InChIInChI=1S/C17H22N2O2/c1-3-8-18-15(12-7-5-4-6-11(12)2)10-19-16(20)13-9-14(13)17(19)21/h4-7,13-15,18H,3,8-10H2,1-2H3
InChIKeyGDHIGJYPEXKZHQ-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethyl-5-methylpyrrolidin-1-yl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 83219322
2-(2-methylphenyl)-2-(propylamino)ethanol
CID 61056185
N-[2-cyclopentyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 63413342
3-[2-[1-(propylamino)ethyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60792685
3-cyclopentyl-1-(2-methylphenyl)-N-propylpropan-1-amine
CID 115794758
N-[2-(1,4-dimethylpiperazin-2-yl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 115415598
N-[2-(3-ethoxycyclobutyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 103168245
N-[2-cyclopentylsulfonyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64675083
3-methyl-1-(2-methylphenyl)-N-propylhexan-1-amine
CID 63413299
N-[2-butan-2-ylsulfinyl-1-(2-methylphenyl)ethyl]propan-1-amine
CID 64651076
N'-(cyclobutylmethyl)-N'-ethyl-1-(2-methylphenyl)-N-propylethane-1,2-diamine
CID 107398055
N-[cyclobutyl-(2-methylphenyl)methyl]propan-1-amine
CID 64984085

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64835277) is 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CCCNC(CN1C(=O)C2CC2C1=O)c1ccccc1C.
What is the InChIKey of 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is GDHIGJYPEXKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-8-18-15(12-7-5-4-6-11(12)2)10-19-16(20)13-9-14(13)17(19)21/h4-7,13-15,18H,3,8-10H2,1-2H3.
What are the key properties of 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 286.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenyl)-2-(propylamino)ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64835277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).