3-azidobutylbenzene

C10H13N3 — CID 11805255

IUPAC3-azidobutylbenzene
SMILESCC(CCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H13N3/c1-9(12-13-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyATSYLQAKLUUERQ-UHFFFAOYSA-N
MW175.24 g/mol
LogP3.32
Rot. Bonds4

About 3-azidobutylbenzene

3-azidobutylbenzene (PubChem CID 11805255) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 3-azidobutylbenzene.

Molecular Properties

Compound Name3-azidobutylbenzene
PubChem CID11805255
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name3-azidobutylbenzene
SMILESCC(CCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H13N3/c1-9(12-13-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyATSYLQAKLUUERQ-UHFFFAOYSA-N
XLogP3.32
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3,4-diazidobutylbenzene
CID 151154204
4-(3-azidobutyl)-1,2-dimethoxybenzene
CID 10561738
trimethyl(2-phenylethyl)phosphanium
CID 10777798
2-(4-phenylbutan-2-yl)guanidine
CID 14088265
(3-azido-5-phenylpentyl)-triphenylsilane
CID 151216617
1,1-diphenyl-N-(4-phenylbutan-2-yl)methan(15N)imine
CID 170780708
1-[(2R)-2-azidopropyl]-2-methylbenzene
CID 154709566
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122
3,4-dimethylhexylbenzene
CID 72602417
N'-(4-phenylbutan-2-yl)butanimidamide
CID 62048860
5-(3-azidobutyl)thiophene-2-carboxylic acid
CID 71320998
ethene;3-methylbutylbenzene
CID 145421013

Frequently Asked Questions

What is the IUPAC name of 3-azidobutylbenzene?
The IUPAC name of 3-azidobutylbenzene (CID 11805255) is 3-azidobutylbenzene.
What is the SMILES notation for 3-azidobutylbenzene?
The canonical SMILES for 3-azidobutylbenzene is CC(CCc1ccccc1)N=[N+]=[N-].
What is the InChIKey of 3-azidobutylbenzene?
The InChIKey is ATSYLQAKLUUERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-9(12-13-11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-azidobutylbenzene?
3-azidobutylbenzene has a molecular weight of 175.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidobutylbenzene is sourced from PubChem (CID 11805255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).