(1-azido-2-phenylethoxy)cyclododecane

C20H31N3O — CID 102284473

IUPAC(1-azido-2-phenylethoxy)cyclododecane
SMILES[N-]=[N+]=NC(Cc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C20H31N3O/c21-23-22-20(17-18-13-9-8-10-14-18)24-19-15-11-6-4-2-1-3-5-7-12-16-19/h8-10,13-14,19-20H,1-7,11-12,15-17H2
InChIKeyGVHSVPYYVBMEKH-UHFFFAOYSA-N
MW329.49 g/mol
LogP6.56
Rot. Bonds5

About (1-azido-2-phenylethoxy)cyclododecane

(1-azido-2-phenylethoxy)cyclododecane (PubChem CID 102284473) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (1-azido-2-phenylethoxy)cyclododecane.

Molecular Properties

Compound Name(1-azido-2-phenylethoxy)cyclododecane
PubChem CID102284473
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(1-azido-2-phenylethoxy)cyclododecane
SMILES[N-]=[N+]=NC(Cc1ccccc1)OC1CCCCCCCCCCC1
InChIInChI=1S/C20H31N3O/c21-23-22-20(17-18-13-9-8-10-14-18)24-19-15-11-6-4-2-1-3-5-7-12-16-19/h8-10,13-14,19-20H,1-7,11-12,15-17H2
InChIKeyGVHSVPYYVBMEKH-UHFFFAOYSA-N
XLogP6.56
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 56.56
H-Bond Donors ≤ 50
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

(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium
CID 141498286
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
1-cyclopentyl-2-phenylethanamine
CID 50988646
(2-azido-3,3-difluoropropyl)benzene
CID 151138482
cyclodecyl (3R)-3-benzyl-4-oxo-4-(propylamino)butanoate
CID 146630995
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
(3S)-3-azido-1-phenylheptan-2-amine
CID 90048248
1-N-cyclohexyl-3-phenylpropane-1,2-diamine
CID 61149481
3-cyclohexyloxy-3-phenylpropan-1-amine
CID 115002872
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
1-(2-ethylcyclohexyl)-2-phenylethanamine
CID 63862721

Frequently Asked Questions

What is the IUPAC name of (1-azido-2-phenylethoxy)cyclododecane?
The IUPAC name of (1-azido-2-phenylethoxy)cyclododecane (CID 102284473) is (1-azido-2-phenylethoxy)cyclododecane.
What is the SMILES notation for (1-azido-2-phenylethoxy)cyclododecane?
The canonical SMILES for (1-azido-2-phenylethoxy)cyclododecane is [N-]=[N+]=NC(Cc1ccccc1)OC1CCCCCCCCCCC1.
What is the InChIKey of (1-azido-2-phenylethoxy)cyclododecane?
The InChIKey is GVHSVPYYVBMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c21-23-22-20(17-18-13-9-8-10-14-18)24-19-15-11-6-4-2-1-3-5-7-12-16-19/h8-10,13-14,19-20H,1-7,11-12,15-17H2.
What are the key properties of (1-azido-2-phenylethoxy)cyclododecane?
(1-azido-2-phenylethoxy)cyclododecane has a molecular weight of 329.49 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-2-phenylethoxy)cyclododecane is sourced from PubChem (CID 102284473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).