(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone

C14H18N2O — CID 134078190

IUPAC(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC3CC3(N)C2)c1
InChIInChI=1S/C14H18N2O/c1-9-3-10(2)5-11(4-9)13(17)16-7-12-6-14(12,15)8-16/h3-5,12H,6-8,15H2,1-2H3
InChIKeyZSQJLLUIUKLNJZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.48
Rot. Bonds1

About (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone

(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone (PubChem CID 134078190) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone
PubChem CID134078190
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC3CC3(N)C2)c1
InChIInChI=1S/C14H18N2O/c1-9-3-10(2)5-11(4-9)13(17)16-7-12-6-14(12,15)8-16/h3-5,12H,6-8,15H2,1-2H3
InChIKeyZSQJLLUIUKLNJZ-UHFFFAOYSA-N
XLogP1.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5S)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-(3-chlorophenyl)methanone
CID 98815728
(3aR,6aR)-2-(cyclopentanecarbonyl)-5-(3,5-dimethylbenzoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72849691
3-amino-1-(3,5-dimethylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107323029
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120814617
(3-amino-5-methylphenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 113396208
(3,5-dimethylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113249178
4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one
CID 167952116
(3-amino-5-methylphenyl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 107210595
[4-(3,5-dimethylbenzoyl)-3-methylpiperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 112811843
6-methyl-4-(1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-1H-pyridin-2-one
CID 138385101
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone?
The IUPAC name of (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone (CID 134078190) is (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone?
The canonical SMILES for (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC3CC3(N)C2)c1.
What is the InChIKey of (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone?
The InChIKey is ZSQJLLUIUKLNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9-3-10(2)5-11(4-9)13(17)16-7-12-6-14(12,15)8-16/h3-5,12H,6-8,15H2,1-2H3.
What are the key properties of (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone?
(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone has a molecular weight of 230.31 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 134078190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).