1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene

C12H17N3 — CID 104853515

IUPAC1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc([C@@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3/c1-9(2)8-11-4-6-12(7-5-11)10(3)14-15-13/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1
InChIKeyGQDUFIZDCVVMOR-SNVBAGLBSA-N
MW203.29 g/mol
LogP4.26
Rot. Bonds4

About 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene

1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene (PubChem CID 104853515) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
PubChem CID104853515
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
SMILESCC(C)Cc1ccc([C@@H](C)N=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3/c1-9(2)8-11-4-6-12(7-5-11)10(3)14-15-13/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1
InChIKeyGQDUFIZDCVVMOR-SNVBAGLBSA-N
XLogP4.26
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 54.26
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'}

Analyze 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene?
The IUPAC name of 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene (CID 104853515) is 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene.
What is the SMILES notation for 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene?
The canonical SMILES for 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene is CC(C)Cc1ccc([C@@H](C)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene?
The InChIKey is GQDUFIZDCVVMOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(2)8-11-4-6-12(7-5-11)10(3)14-15-13/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene?
1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene has a molecular weight of 203.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene is sourced from PubChem (CID 104853515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).