1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane

C37H63N3O2 — CID 162092895

IUPAC1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane
SMILESC.C.C.C.CC(C)(C)c1ccc(N=[N+]=[N-])cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C12H18O.C11H16O.C10H13N3.4CH4/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-4-6-9(7-5-8)12-13-11;;;;/h6-7,13H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4*1H4
InChIKeyZDVWDTNWNZZIIH-UHFFFAOYSA-N
MW581.93 g/mol
LogP12.77
Rot. Bonds2

About 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane

1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane (PubChem CID 162092895) has the molecular formula C37H63N3O2 and a molecular weight of 581.93 g/mol. Its IUPAC name is 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane.

Molecular Properties

Compound Name1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane
PubChem CID162092895
Molecular FormulaC37H63N3O2
Molecular Weight581.93 g/mol
Exact Mass581.49
IUPAC Name1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane
SMILESC.C.C.C.CC(C)(C)c1ccc(N=[N+]=[N-])cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C12H18O.C11H16O.C10H13N3.4CH4/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-4-6-9(7-5-8)12-13-11;;;;/h6-7,13H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4*1H4
InChIKeyZDVWDTNWNZZIIH-UHFFFAOYSA-N
XLogP12.77
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;1-tert-butyl-3-methylbenzene;4-tert-butyl-2-methylphenol;4-tert-butylphenol
CID 159331192
4-azido-N-(4-methoxyphenyl)aniline
CID 18432095
5-azido-2-methylphenol
CID 90382117
5,17-ditert-butyl-11,23-bis[(4-methoxyphenyl)diazenyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
CID 136693847
2-(4-azidophenoxy)-4,6-dimethylpyrimidine
CID 150267035
(3S,4R)-4-(4-azidophenyl)-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11335875
2-tert-butyl-6-methoxynaphthalene;6-tert-butylnaphthalen-2-ol
CID 159191921
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)ethyl]benzene
CID 100982680
4-[1-(4-hydroxyphenyl)-1-(4-methoxyphenyl)ethyl]phenol
CID 19875161
tert-butylsulfanyl-(4-methoxyphenyl)diazene
CID 14816148
5-azido-2-hydroxy-3-methylbenzoic acid
CID 138740982
bis[2-(4-methoxyphenyl)propan-2-yl]diazene
CID 101224810

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane?
The IUPAC name of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane (CID 162092895) is 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane.
What is the SMILES notation for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane?
The canonical SMILES for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane is C.C.C.C.CC(C)(C)c1ccc(N=[N+]=[N-])cc1.COc1ccc(C(C)(C)C)cc1.Cc1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane?
The InChIKey is ZDVWDTNWNZZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.C11H16O.C10H13N3.4CH4/c1-8-6-10(12(3,4)5)7-9(2)11(8)13;1-11(2,3)9-5-7-10(12-4)8-6-9;1-10(2,3)8-4-6-9(7-5-8)12-13-11;;;;/h6-7,13H,1-5H3;5-8H,1-4H3;4-7H,1-3H3;4*1H4.
What are the key properties of 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane?
1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane has a molecular weight of 581.93 g/mol, XLogP of 12.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-tert-butylbenzene;4-tert-butyl-2,6-dimethylphenol;1-tert-butyl-4-methoxybenzene;methane is sourced from PubChem (CID 162092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).