5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol

C14H28N2OS — CID 145338891

IUPAC5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol
SMILESCC.COc1c(N)cc(C(C)(C)C)cc1N.CS
InChIInChI=1S/C11H18N2O.C2H6.CH4S/c1-11(2,3)7-5-8(12)10(14-4)9(13)6-7;2*1-2/h5-6H,12-13H2,1-4H3;1-2H3;2H,1H3
InChIKeyULHSQEIRIIHTBX-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.73
Rot. Bonds1

About 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol

5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol (PubChem CID 145338891) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol.

Molecular Properties

Compound Name5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol
PubChem CID145338891
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC Name5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol
SMILESCC.COc1c(N)cc(C(C)(C)C)cc1N.CS
InChIInChI=1S/C11H18N2O.C2H6.CH4S/c1-11(2,3)7-5-8(12)10(14-4)9(13)6-7;2*1-2/h5-6H,12-13H2,1-4H3;1-2H3;2H,1H3
InChIKeyULHSQEIRIIHTBX-UHFFFAOYSA-N
XLogP3.73
TPSA61.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol 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

5-tert-butyl-2-methoxy-3-methylaniline
CID 21353746
3-amino-5-tert-butyl-2-methoxy-N-methylbenzamide
CID 23505820
5-tert-butyl-2-methoxy-3-(methylsulfinylmethyl)aniline
CID 58493967
(3-amino-5-tert-butyl-2-methoxyphenyl)methanesulfonic acid
CID 150737660
5-tert-butyl-2-methoxy-1,3-dinitrosobenzene
CID 89021339
5-tert-butyl-1,2-dimethoxy-3-methylbenzene;ethane
CID 143060734
5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxy-2,8,14,20,26,32,38,44-octazanonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 102147081
5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxyhexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 14932368
N-[(3-amino-5-tert-butyl-2-methoxyphenyl)methyl]-N-(1-hydroxyethyl)acetamide
CID 151658412
2,7-ditert-butylpyrene-4,9-diamine
CID 170699575
benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
CID 139196684
2,8,14,20,26,32,38,44-octabromo-5,11,17,23,29,35,41,47-octatert-butyl-49,50,51,52,53,54,55,56-octamethoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene
CID 12036408

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol?
The IUPAC name of 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol (CID 145338891) is 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol.
What is the SMILES notation for 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol?
The canonical SMILES for 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol is CC.COc1c(N)cc(C(C)(C)C)cc1N.CS.
What is the InChIKey of 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol?
The InChIKey is ULHSQEIRIIHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C2H6.CH4S/c1-11(2,3)7-5-8(12)10(14-4)9(13)6-7;2*1-2/h5-6H,12-13H2,1-4H3;1-2H3;2H,1H3.
What are the key properties of 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol?
5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol has a molecular weight of 272.46 g/mol, XLogP of 3.73, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-methoxybenzene-1,3-diamine;ethane;methanethiol is sourced from PubChem (CID 145338891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).