3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine

C16H19BrN2 — CID 116983649

IUPAC3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
SMILESCc1c(Br)c2cc(C3CC(N)C3)cc3c2n1CCC3
InChIInChI=1S/C16H19BrN2/c1-9-15(17)14-8-11(12-6-13(18)7-12)5-10-3-2-4-19(9)16(10)14/h5,8,12-13H,2-4,6-7,18H2,1H3
InChIKeyCMWXDISGGKNFOW-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.86
Rot. Bonds1

About 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine

3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine (PubChem CID 116983649) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
PubChem CID116983649
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
SMILESCc1c(Br)c2cc(C3CC(N)C3)cc3c2n1CCC3
InChIInChI=1S/C16H19BrN2/c1-9-15(17)14-8-11(12-6-13(18)7-12)5-10-3-2-4-19(9)16(10)14/h5,8,12-13H,2-4,6-7,18H2,1H3
InChIKeyCMWXDISGGKNFOW-UHFFFAOYSA-N
XLogP3.86
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983663
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
CID 116983687
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
CID 116983679
1-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983693
[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
CID 116983701
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)hydrazine
CID 116983493
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
3-(2-bromoethyl)-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 10378814
3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 154882482
N-[(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)methyl]cyclopropanamine
CID 116983814
[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
CID 116983477

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine?
The IUPAC name of 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine (CID 116983649) is 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine is Cc1c(Br)c2cc(C3CC(N)C3)cc3c2n1CCC3.
What is the InChIKey of 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine?
The InChIKey is CMWXDISGGKNFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-9-15(17)14-8-11(12-6-13(18)7-12)5-10-3-2-4-19(9)16(10)14/h5,8,12-13H,2-4,6-7,18H2,1H3.
What are the key properties of 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine?
3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine has a molecular weight of 319.25 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine is sourced from PubChem (CID 116983649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).