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N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine

C19H33NO2 — CID 155219579

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
SMILESCC(C)(C)COC1=C[C@H](OC2CC(NC(C)(C)C)C2)CC=C1
InChIInChI=1S/C19H33NO2/c1-18(2,3)13-21-15-8-7-9-16(12-15)22-17-10-14(11-17)20-19(4,5)6/h7-8,12,14,16-17,20H,9-11,13H2,1-6H3/t14?,16-,17?/m1/s1
InChIKeyKKDZSCFOUYDUAJ-ARWYELJZSA-N
MW307.48 g/mol
LogP4.20
Rot. Bonds5

About N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine

N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine (PubChem CID 155219579) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
PubChem CID155219579
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC NameN-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
SMILESCC(C)(C)COC1=C[C@H](OC2CC(NC(C)(C)C)C2)CC=C1
InChIInChI=1S/C19H33NO2/c1-18(2,3)13-21-15-8-7-9-16(12-15)22-17-10-14(11-17)20-19(4,5)6/h7-8,12,14,16-17,20H,9-11,13H2,1-6H3/t14?,16-,17?/m1/s1
InChIKeyKKDZSCFOUYDUAJ-ARWYELJZSA-N
XLogP4.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The IUPAC name of N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine (CID 155219579) is N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The canonical SMILES for N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine is CC(C)(C)COC1=C[C@H](OC2CC(NC(C)(C)C)C2)CC=C1.
What is the InChIKey of N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The InChIKey is KKDZSCFOUYDUAJ-ARWYELJZSA-N. The full InChI is InChI=1S/C19H33NO2/c1-18(2,3)13-21-15-8-7-9-16(12-15)22-17-10-14(11-17)20-19(4,5)6/h7-8,12,14,16-17,20H,9-11,13H2,1-6H3/t14?,16-,17?/m1/s1.
What are the key properties of N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine has a molecular weight of 307.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(1R)-3-(2,2-dimethylpropoxy)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 155219579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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