[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate

C13H20N2O2 — CID 143028124

IUPAC[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate
SMILESCC1(C)C=CC=C(CC(N)COC(N)=O)C=C1
InChIInChI=1S/C13H20N2O2/c1-13(2)6-3-4-10(5-7-13)8-11(14)9-17-12(15)16/h3-7,11H,8-9,14H2,1-2H3,(H2,15,16)
InChIKeyKLVAEHJCQGLTRE-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds4

About [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate

[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate (PubChem CID 143028124) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate.

Molecular Properties

Compound Name[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate
PubChem CID143028124
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate
SMILESCC1(C)C=CC=C(CC(N)COC(N)=O)C=C1
InChIInChI=1S/C13H20N2O2/c1-13(2)6-3-4-10(5-7-13)8-11(14)9-17-12(15)16/h3-7,11H,8-9,14H2,1-2H3,(H2,15,16)
InChIKeyKLVAEHJCQGLTRE-UHFFFAOYSA-N
XLogP1.88
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate?
The IUPAC name of [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate (CID 143028124) is [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate.
What is the SMILES notation for [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate?
The canonical SMILES for [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate is CC1(C)C=CC=C(CC(N)COC(N)=O)C=C1.
What is the InChIKey of [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate?
The InChIKey is KLVAEHJCQGLTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2)6-3-4-10(5-7-13)8-11(14)9-17-12(15)16/h3-7,11H,8-9,14H2,1-2H3,(H2,15,16).
What are the key properties of [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate?
[2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate has a molecular weight of 236.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)propyl] carbamate is sourced from PubChem (CID 143028124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).