N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine

C16H27NO — CID 177265358

IUPACN-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
SMILESCC(C)(C)C1=CCC(NC2CC3(COC3)C2)CC1
InChIInChI=1S/C16H27NO/c1-15(2,3)12-4-6-13(7-5-12)17-14-8-16(9-14)10-18-11-16/h4,13-14,17H,5-11H2,1-3H3
InChIKeyGDEOTIBNQWPORO-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.28
Rot. Bonds2

About N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine

N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine (PubChem CID 177265358) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine.

Molecular Properties

Compound NameN-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
PubChem CID177265358
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
SMILESCC(C)(C)C1=CCC(NC2CC3(COC3)C2)CC1
InChIInChI=1S/C16H27NO/c1-15(2,3)12-4-6-13(7-5-12)17-14-8-16(9-14)10-18-11-16/h4,13-14,17H,5-11H2,1-3H3
InChIKeyGDEOTIBNQWPORO-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylcyclohex-3-en-1-yl)oxetan-3-amine
CID 164769299
N-[(1R)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine
CID 167068258
N-[(1S)-4-tert-butylcyclohex-3-en-1-yl]oxetan-3-amine
CID 167126918
N-(4-tert-butylcyclohex-3-en-1-yl)-N-methyl-2-oxaspiro[3.3]heptan-6-amine
CID 177265342
N-(4-tert-butylcyclohex-3-en-1-yl)oxan-4-amine
CID 177265475
N-(3-tert-butylcyclohex-2-en-1-yl)oxetan-3-amine
CID 177265533
N-(3-tert-butylcyclohex-2-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177265546
ethane;N-methyl-N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317114
methanamine;N-(4-methylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine
CID 177317182
Ethane;1-methylcyclohexene;2-oxaspiro[3.3]heptan-6-amine
CID 177317232
1-N-methyl-4-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,4-diamine
CID 177317402
1-N-methyl-3-N-(2-oxaspiro[3.3]heptan-6-yl)cyclohexene-1,3-diamine
CID 177317693

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The IUPAC name of N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine (CID 177265358) is N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine.
What is the SMILES notation for N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The canonical SMILES for N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine is CC(C)(C)C1=CCC(NC2CC3(COC3)C2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
The InChIKey is GDEOTIBNQWPORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-15(2,3)12-4-6-13(7-5-12)17-14-8-16(9-14)10-18-11-16/h4,13-14,17H,5-11H2,1-3H3.
What are the key properties of N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine?
N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine has a molecular weight of 249.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohex-3-en-1-yl)-2-oxaspiro[3.3]heptan-6-amine is sourced from PubChem (CID 177265358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).