(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

C14H18N2O — CID 54976231

IUPAC(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1cccc(C(=O)N2CC3CCC2C3)c1N
InChIInChI=1S/C14H18N2O/c1-9-3-2-4-12(13(9)15)14(17)16-8-10-5-6-11(16)7-10/h2-4,10-11H,5-8,15H2,1H3
InChIKeyZTRPXEJUIIIGCE-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.20
Rot. Bonds1

About (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone

(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 54976231) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID54976231
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1cccc(C(=O)N2CC3CCC2C3)c1N
InChIInChI=1S/C14H18N2O/c1-9-3-2-4-12(13(9)15)14(17)16-8-10-5-6-11(16)7-10/h2-4,10-11H,5-8,15H2,1H3
InChIKeyZTRPXEJUIIIGCE-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-3-pyridinyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159557
2-azabicyclo[2.2.1]heptan-2-yl-(2-hydroxy-4-methylphenyl)methanone
CID 61072122
2-azabicyclo[2.2.1]heptan-2-yl(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62849199
(2-amino-6-chlorophenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 63659175
2-azabicyclo[2.2.1]heptan-2-yl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 104558437
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
2-azabicyclo[2.2.1]heptan-2-yl-[2-[2-(methylamino)ethyl]phenyl]methanone
CID 104547762
(2-amino-3-methylphenyl)-(2-phenylpyrrolidin-1-yl)methanone
CID 43575411
2-azabicyclo[2.2.1]heptan-2-yl-[5-methyl-2-(methylamino)phenyl]methanone
CID 62511342
(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
CID 142233688
3-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-4-fluoro-5-methylbenzenesulfonamide
CID 81481834
(2-amino-3-methylphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114677500

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 54976231) is (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is Cc1cccc(C(=O)N2CC3CCC2C3)c1N.
What is the InChIKey of (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is ZTRPXEJUIIIGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9-3-2-4-12(13(9)15)14(17)16-8-10-5-6-11(16)7-10/h2-4,10-11H,5-8,15H2,1H3.
What are the key properties of (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone?
(2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 230.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methylphenyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 54976231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).