tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate

C13H20N2O2 — CID 165145227

IUPACtert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate
SMILESCC1(NC(=O)OC(C)(C)C)C=CC=CC(N)=C1
InChIInChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-13(4)8-6-5-7-10(14)9-13/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyPOVRLYNEFWVZSE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate

tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate (PubChem CID 165145227) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate
PubChem CID165145227
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate
SMILESCC1(NC(=O)OC(C)(C)C)C=CC=CC(N)=C1
InChIInChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-13(4)8-6-5-7-10(14)9-13/h5-9H,14H2,1-4H3,(H,15,16)
InChIKeyPOVRLYNEFWVZSE-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
CID 141375794
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
CID 143839671
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate
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tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
CID 167733960
cis-tert-butyl (1S,2R)-2-hydroxy-2,3,3,4,4,5,5-heptamethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 58132182
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 174422621
tert-butyl N-[1-(2-aminobenzoyl)-4,4-dimethylcyclohexyl]carbamate
CID 10641332
[1-[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 134873886

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate (CID 165145227) is tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate is CC1(NC(=O)OC(C)(C)C)C=CC=CC(N)=C1.
What is the InChIKey of tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate?
The InChIKey is POVRLYNEFWVZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2,3)17-11(16)15-13(4)8-6-5-7-10(14)9-13/h5-9H,14H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate?
tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-1-methylcyclohepta-2,4,6-trien-1-yl)carbamate is sourced from PubChem (CID 165145227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).