1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol

C22H31N3O — CID 162117278

IUPAC1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
SMILESCCCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(O)c1ccc(C)cc1
InChIInChI=1S/C11H15N3.C11H16O/c1-3-4-11(13-14-12)10-7-5-9(2)6-8-10;1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3;5-8,11-12H,3-4H2,1-2H3
InChIKeyZGXXWGNFVIMZJM-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.98
Rot. Bonds7

About 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol

1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol (PubChem CID 162117278) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol.

Molecular Properties

Compound Name1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
PubChem CID162117278
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
SMILESCCCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(O)c1ccc(C)cc1
InChIInChI=1S/C11H15N3.C11H16O/c1-3-4-11(13-14-12)10-7-5-9(2)6-8-10;1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3;5-8,11-12H,3-4H2,1-2H3
InChIKeyZGXXWGNFVIMZJM-UHFFFAOYSA-N
XLogP6.98
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.98
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'}

Analyze 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
1-(1,2-diazidoethyl)-4-methylbenzene
CID 22555830
5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one
CID 158412418
(1R)-1-(4-ethylphenyl)butan-1-ol
CID 39237012
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
(1R)-2-azido-1-(4-phenylphenyl)ethanol
CID 83092866
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
1-(4-methylphenyl)-2-(pentan-2-ylamino)ethanol
CID 138485794
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916
3-(methylamino)-1-(4-methylphenyl)propan-1-ol
CID 22925331
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105084361

Frequently Asked Questions

What is the IUPAC name of 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol?
The IUPAC name of 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol (CID 162117278) is 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol.
What is the SMILES notation for 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol?
The canonical SMILES for 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol is CCCC(N=[N+]=[N-])c1ccc(C)cc1.CCCC(O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol?
The InChIKey is ZGXXWGNFVIMZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.C11H16O/c1-3-4-11(13-14-12)10-7-5-9(2)6-8-10;1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8,11H,3-4H2,1-2H3;5-8,11-12H,3-4H2,1-2H3.
What are the key properties of 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol?
1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol has a molecular weight of 353.51 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol is sourced from PubChem (CID 162117278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).