2-azido-1-[4-(2-methylpropyl)phenyl]ethanol

C12H17N3O — CID 80503327

IUPAC2-azido-1-[4-(2-methylpropyl)phenyl]ethanol
SMILESCC(C)Cc1ccc(C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3O/c1-9(2)7-10-3-5-11(6-4-10)12(16)8-14-15-13/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyPFXZBNIQYOSERF-UHFFFAOYSA-N
MW219.29 g/mol
LogP3.23
Rot. Bonds5

About 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol

2-azido-1-[4-(2-methylpropyl)phenyl]ethanol (PubChem CID 80503327) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol.

Molecular Properties

Compound Name2-azido-1-[4-(2-methylpropyl)phenyl]ethanol
PubChem CID80503327
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-azido-1-[4-(2-methylpropyl)phenyl]ethanol
SMILESCC(C)Cc1ccc(C(O)CN=[N+]=[N-])cc1
InChIInChI=1S/C12H17N3O/c1-9(2)7-10-3-5-11(6-4-10)12(16)8-14-15-13/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeyPFXZBNIQYOSERF-UHFFFAOYSA-N
XLogP3.23
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(2-azido-1-hydroxyethyl)phenol
CID 102442707
(1R)-2-azido-1-(4-phenylphenyl)ethanol
CID 83092866
1-[(1R)-1-azidoethyl]-4-(2-methylpropyl)benzene
CID 104853515
N-[4-(2-azido-1-hydroxyethyl)phenyl]methanesulfonamide
CID 90989606
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
3-ethyl-1-[4-(2-methylpropyl)phenyl]pentan-1-ol
CID 82928091
1-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]propan-2-ol
CID 60909721
1-(3-azidoprop-1-enyl)-4-(2-methylpropyl)benzene
CID 169461946
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
4-[(1R)-2-azido-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 150755618
(1R)-2-azido-1-(3-chloro-4-fluorophenyl)ethanol
CID 83093429
2-[ethyl(propan-2-yl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 54949204

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol?
The IUPAC name of 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol (CID 80503327) is 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol.
What is the SMILES notation for 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol?
The canonical SMILES for 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol is CC(C)Cc1ccc(C(O)CN=[N+]=[N-])cc1.
What is the InChIKey of 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol?
The InChIKey is PFXZBNIQYOSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9(2)7-10-3-5-11(6-4-10)12(16)8-14-15-13/h3-6,9,12,16H,7-8H2,1-2H3.
What are the key properties of 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol?
2-azido-1-[4-(2-methylpropyl)phenyl]ethanol has a molecular weight of 219.29 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-[4-(2-methylpropyl)phenyl]ethanol is sourced from PubChem (CID 80503327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).