tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate

C18H28N2O4 — CID 166477048

IUPACtert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
SMILESCc1cc(N)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-12-11-14(19)8-7-13(12)9-10-18(5,6)24-16(22)20-15(21)23-17(2,3)4/h7-8,11H,9-10,19H2,1-6H3,(H,20,21,22)
InChIKeyIECDSHSSKFIMLF-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate

tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate (PubChem CID 166477048) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
PubChem CID166477048
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
SMILESCc1cc(N)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O4/c1-12-11-14(19)8-7-13(12)9-10-18(5,6)24-16(22)20-15(21)23-17(2,3)4/h7-8,11H,9-10,19H2,1-6H3,(H,20,21,22)
InChIKeyIECDSHSSKFIMLF-UHFFFAOYSA-N
XLogP3.95
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-[[4-[(4-bromophenyl)carbamoyl]benzoyl]amino]-2-methylphenyl]-2-methylbutan-2-yl]oxycarbonylcarbamate
CID 166477255
tert-butyl (2S)-3-(4-amino-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056776
methyl 3-(4-amino-2-methylphenyl)propanoate
CID 54187007
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl N-[5-(4-bromo-2,5-dimethoxyphenyl)-2-methylpentan-2-yl]oxycarbonylcarbamate
CID 176633140
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[2-(5-amino-2-ethylphenyl)-1,3-dihydroinden-2-yl]carbamate
CID 18331441
(3R)-4-(5-amino-2-methylanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 126510981
tert-butyl (2S)-3-(4-amino-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178056802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate (CID 166477048) is tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate is Cc1cc(N)ccc1CCC(C)(C)OC(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?
The InChIKey is IECDSHSSKFIMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12-11-14(19)8-7-13(12)9-10-18(5,6)24-16(22)20-15(21)23-17(2,3)4/h7-8,11H,9-10,19H2,1-6H3,(H,20,21,22).
What are the key properties of tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?
tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate has a molecular weight of 336.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-amino-2-methylphenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 166477048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).