tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate

C14H26N2O2 — CID 107237389

IUPACtert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate
SMILESCC1=CC(C)CC(CNNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-10-6-11(2)8-12(7-10)9-15-16-13(17)18-14(3,4)5/h6,10,12,15H,7-9H2,1-5H3,(H,16,17)
InChIKeyPBBLWGQSWVNGBZ-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate

tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate (PubChem CID 107237389) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate
PubChem CID107237389
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nametert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate
SMILESCC1=CC(C)CC(CNNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O2/c1-10-6-11(2)8-12(7-10)9-15-16-13(17)18-14(3,4)5/h6,10,12,15H,7-9H2,1-5H3,(H,16,17)
InChIKeyPBBLWGQSWVNGBZ-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate (CID 107237389) is tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate is CC1=CC(C)CC(CNNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate?
The InChIKey is PBBLWGQSWVNGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-10-6-11(2)8-12(7-10)9-15-16-13(17)18-14(3,4)5/h6,10,12,15H,7-9H2,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate?
tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate has a molecular weight of 254.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]carbamate is sourced from PubChem (CID 107237389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).