tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate

C30H48N4O4 — CID 158285099

IUPACtert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
SMILESCC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N.CC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/2C15H24N2O2/c2*1-10(2)12-8-7-11(9-13(12)16)17(6)14(18)19-15(3,4)5/h2*7-10H,16H2,1-6H3
InChIKeyGKRKRNAVPAGTEC-UHFFFAOYSA-N
MW528.74 g/mol
LogP7.53
Rot. Bonds4

About tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate

tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate (PubChem CID 158285099) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
PubChem CID158285099
Molecular FormulaC30H48N4O4
Molecular Weight528.74 g/mol
Exact Mass528.37
IUPAC Nametert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate
SMILESCC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N.CC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/2C15H24N2O2/c2*1-10(2)12-8-7-11(9-13(12)16)17(6)14(18)19-15(3,4)5/h2*7-10H,16H2,1-6H3
InChIKeyGKRKRNAVPAGTEC-UHFFFAOYSA-N
XLogP7.53
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-hydroxy-3-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 174502211
tert-butyl N-[4-(hydroxymethyl)phenyl]-N-methylcarbamate
CID 25187106
tert-butyl N-(4-formylphenyl)-N-methylcarbamate
CID 58592072
1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethanesulfinic acid
CID 68585601
tert-butyl N-(1-benzothiophen-6-yl)-N-methylcarbamate
CID 68856186
tert-butyl N-(3-chloro-4-formylphenyl)-N-methylcarbamate
CID 58925806
tert-butyl N-(1H-indol-5-yl)-N-methylcarbamate
CID 121004439
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928
tert-butyl N-(3-ethylphenyl)-N-methylcarbamate
CID 167076497
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl N-[4-[(E)-2-[4-(1-ethoxyethyl)phenyl]ethenyl]phenyl]-N-methylcarbamate
CID 130215373
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate (CID 158285099) is tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate is CC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N.CC(C)c1ccc(N(C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate?
The InChIKey is GKRKRNAVPAGTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24N2O2/c2*1-10(2)12-8-7-11(9-13(12)16)17(6)14(18)19-15(3,4)5/h2*7-10H,16H2,1-6H3.
What are the key properties of tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate?
tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate has a molecular weight of 528.74 g/mol, XLogP of 7.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-4-propan-2-ylphenyl)-N-methylcarbamate is sourced from PubChem (CID 158285099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).