4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene

C16H17N3 — CID 3990055

IUPAC4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)cc1C
InChIInChI=1S/C16H17N3/c1-12-9-10-15(11-13(12)2)16(3,18-19-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyYMDWPNISGBBNHN-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.88
Rot. Bonds3

About 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene

4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene (PubChem CID 3990055) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene
PubChem CID3990055
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)cc1C
InChIInChI=1S/C16H17N3/c1-12-9-10-15(11-13(12)2)16(3,18-19-17)14-7-5-4-6-8-14/h4-11H,1-3H3
InChIKeyYMDWPNISGBBNHN-UHFFFAOYSA-N
XLogP4.88
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene (CID 3990055) is 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene is Cc1ccc(C(C)(N=[N+]=[N-])c2ccccc2)cc1C.
What is the InChIKey of 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene?
The InChIKey is YMDWPNISGBBNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-9-10-15(11-13(12)2)16(3,18-19-17)14-7-5-4-6-8-14/h4-11H,1-3H3.
What are the key properties of 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene?
4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene has a molecular weight of 251.33 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azido-1-phenylethyl)-1,2-dimethylbenzene is sourced from PubChem (CID 3990055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).