4-(3-azidobutyl)-1,2-dimethoxybenzene

C12H17N3O2 — CID 10561738

IUPAC4-(3-azidobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CCC(C)N=[N+]=[N-])cc1OC
InChIInChI=1S/C12H17N3O2/c1-9(14-15-13)4-5-10-6-7-11(16-2)12(8-10)17-3/h6-9H,4-5H2,1-3H3
InChIKeySHQPMFNYTPWHSD-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.34
Rot. Bonds6

About 4-(3-azidobutyl)-1,2-dimethoxybenzene

4-(3-azidobutyl)-1,2-dimethoxybenzene (PubChem CID 10561738) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(3-azidobutyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(3-azidobutyl)-1,2-dimethoxybenzene
PubChem CID10561738
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(3-azidobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CCC(C)N=[N+]=[N-])cc1OC
InChIInChI=1S/C12H17N3O2/c1-9(14-15-13)4-5-10-6-7-11(16-2)12(8-10)17-3/h6-9H,4-5H2,1-3H3
InChIKeySHQPMFNYTPWHSD-UHFFFAOYSA-N
XLogP3.34
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-(3-chlorohexyl)-1,2-dimethoxybenzene
CID 64513550
3-azidobutylbenzene
CID 11805255
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893
(2R)-4-(4-ethoxy-3-methoxyphenyl)butan-2-ol
CID 94920372
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
4-(3-bromohexyl)-1,2-dimethoxybenzene
CID 64506935
1-(2-azidoethyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethoxybenzene
CID 167439814
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
5-(3,4-dimethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 65304508
4-(3,4-dimethoxyphenyl)-1-methoxybutan-2-ol
CID 79422604

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidobutyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(3-azidobutyl)-1,2-dimethoxybenzene (CID 10561738) is 4-(3-azidobutyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(3-azidobutyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(3-azidobutyl)-1,2-dimethoxybenzene is COc1ccc(CCC(C)N=[N+]=[N-])cc1OC.
What is the InChIKey of 4-(3-azidobutyl)-1,2-dimethoxybenzene?
The InChIKey is SHQPMFNYTPWHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(14-15-13)4-5-10-6-7-11(16-2)12(8-10)17-3/h6-9H,4-5H2,1-3H3.
What are the key properties of 4-(3-azidobutyl)-1,2-dimethoxybenzene?
4-(3-azidobutyl)-1,2-dimethoxybenzene has a molecular weight of 235.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidobutyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 10561738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).