(3-azidocyclobutyl)methoxymethylbenzene

C12H15N3O — CID 86035077

IUPAC(3-azidocyclobutyl)methoxymethylbenzene
SMILES[N-]=[N+]=NC1CC(COCc2ccccc2)C1
InChIInChI=1S/C12H15N3O/c13-15-14-12-6-11(7-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyPWEVQSCXMMZKMU-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.29
Rot. Bonds5

About (3-azidocyclobutyl)methoxymethylbenzene

(3-azidocyclobutyl)methoxymethylbenzene (PubChem CID 86035077) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (3-azidocyclobutyl)methoxymethylbenzene.

Molecular Properties

Compound Name(3-azidocyclobutyl)methoxymethylbenzene
PubChem CID86035077
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(3-azidocyclobutyl)methoxymethylbenzene
SMILES[N-]=[N+]=NC1CC(COCc2ccccc2)C1
InChIInChI=1S/C12H15N3O/c13-15-14-12-6-11(7-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyPWEVQSCXMMZKMU-UHFFFAOYSA-N
XLogP3.29
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.29
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 (3-azidocyclobutyl)methoxymethylbenzene 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

trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
[(1S,2S,3S,5R,6R)-3-azido-2,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)cyclohexyl]oxymethylbenzene
CID 10507155
(2S)-5-azido-2-(phenylmethoxymethyl)oxan-4-ol
CID 46862805
[(3R,4R)-3,4-diazidocyclopentyl]oxymethylbenzene
CID 58822158
cis-(1R,3S)-3-(phenylmethoxymethyl)cyclopentan-1-amine
CID 86659751
(2S,3S,4R,5S)-3-azido-5-(2-phenylmethoxyethoxy)cyclopentane-1,2,4-triol
CID 71264492
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
(2R,3S,4R,5R)-2-azido-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 101099075
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyacetic acid
CID 155437936

Frequently Asked Questions

What is the IUPAC name of (3-azidocyclobutyl)methoxymethylbenzene?
The IUPAC name of (3-azidocyclobutyl)methoxymethylbenzene (CID 86035077) is (3-azidocyclobutyl)methoxymethylbenzene.
What is the SMILES notation for (3-azidocyclobutyl)methoxymethylbenzene?
The canonical SMILES for (3-azidocyclobutyl)methoxymethylbenzene is [N-]=[N+]=NC1CC(COCc2ccccc2)C1.
What is the InChIKey of (3-azidocyclobutyl)methoxymethylbenzene?
The InChIKey is PWEVQSCXMMZKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-15-14-12-6-11(7-12)9-16-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of (3-azidocyclobutyl)methoxymethylbenzene?
(3-azidocyclobutyl)methoxymethylbenzene has a molecular weight of 217.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azidocyclobutyl)methoxymethylbenzene is sourced from PubChem (CID 86035077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).