1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene

C12H17N3O — CID 10775253

IUPAC1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene
SMILESCOc1cccc(C(C)C(C)(C)N=[N+]=[N-])c1
InChIInChI=1S/C12H17N3O/c1-9(12(2,3)14-15-13)10-6-5-7-11(8-10)16-4/h5-9H,1-4H3
InChIKeyRTOLVYGLEBBFNK-UHFFFAOYSA-N
MW219.29 g/mol
LogP3.89
Rot. Bonds4

About 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene

1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene (PubChem CID 10775253) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene
PubChem CID10775253
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene
SMILESCOc1cccc(C(C)C(C)(C)N=[N+]=[N-])c1
InChIInChI=1S/C12H17N3O/c1-9(12(2,3)14-15-13)10-6-5-7-11(8-10)16-4/h5-9H,1-4H3
InChIKeyRTOLVYGLEBBFNK-UHFFFAOYSA-N
XLogP3.89
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene 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

1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
2-azido-2-(3-methoxyphenyl)acetaldehyde
CID 91467905
1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylbutan-2-ol
CID 18322686
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
[(1R)-1-(3-methoxyphenyl)ethyl]-trimethylsilane
CID 132551583
1-(3-methoxyphenyl)ethanamine;hydrochloride
CID 19864848
methane;(1R)-1-(3-methoxyphenyl)ethanamine
CID 160746722
azane;1-but-3-en-2-yl-3-methoxybenzene
CID 143849691
1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
CID 84779536
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
2-(3-methoxyphenyl)-1-phenylpropan-1-amine
CID 57276567

Frequently Asked Questions

What is the IUPAC name of 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene?
The IUPAC name of 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene (CID 10775253) is 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene.
What is the SMILES notation for 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene?
The canonical SMILES for 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene is COc1cccc(C(C)C(C)(C)N=[N+]=[N-])c1.
What is the InChIKey of 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene?
The InChIKey is RTOLVYGLEBBFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(12(2,3)14-15-13)10-6-5-7-11(8-10)16-4/h5-9H,1-4H3.
What are the key properties of 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene?
1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene has a molecular weight of 219.29 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-3-methylbutan-2-yl)-3-methoxybenzene is sourced from PubChem (CID 10775253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).