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

C20H35NO — CID 155331872

IUPACN-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
SMILESCC(C)(C)CCC1=CC(OC2CC(NC(C)(C)C)C2)CC=C1
InChIInChI=1S/C20H35NO/c1-19(2,3)11-10-15-8-7-9-17(12-15)22-18-13-16(14-18)21-20(4,5)6/h7-8,12,16-18,21H,9-11,13-14H2,1-6H3
InChIKeyBMRGNYNWXGEYFD-UHFFFAOYSA-N
MW305.51 g/mol
LogP5.00
Rot. Bonds5

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

N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine (PubChem CID 155331872) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
PubChem CID155331872
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC NameN-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine
SMILESCC(C)(C)CCC1=CC(OC2CC(NC(C)(C)C)C2)CC=C1
InChIInChI=1S/C20H35NO/c1-19(2,3)11-10-15-8-7-9-17(12-15)22-18-13-16(14-18)21-20(4,5)6/h7-8,12,16-18,21H,9-11,13-14H2,1-6H3
InChIKeyBMRGNYNWXGEYFD-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The IUPAC name of N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine (CID 155331872) is N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine.
What is the SMILES notation for N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The canonical SMILES for N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine is CC(C)(C)CCC1=CC(OC2CC(NC(C)(C)C)C2)CC=C1.
What is the InChIKey of N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
The InChIKey is BMRGNYNWXGEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO/c1-19(2,3)11-10-15-8-7-9-17(12-15)22-18-13-16(14-18)21-20(4,5)6/h7-8,12,16-18,21H,9-11,13-14H2,1-6H3.
What are the key properties of N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine?
N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine has a molecular weight of 305.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-yl]oxycyclobutan-1-amine is sourced from PubChem (CID 155331872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).