N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine

C18H33NO — CID 103277915

IUPACN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC1=CC(C)CC(C2OCCCC2CNCC(C)C)C1
InChIInChI=1S/C18H33NO/c1-13(2)11-19-12-16-6-5-7-20-18(16)17-9-14(3)8-15(4)10-17/h8,13-14,16-19H,5-7,9-12H2,1-4H3
InChIKeyFWLLZCMJKWPKRN-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.02
Rot. Bonds5

About N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine

N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103277915) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID103277915
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC1=CC(C)CC(C2OCCCC2CNCC(C)C)C1
InChIInChI=1S/C18H33NO/c1-13(2)11-19-12-16-6-5-7-20-18(16)17-9-14(3)8-15(4)10-17/h8,13-14,16-19H,5-7,9-12H2,1-4H3
InChIKeyFWLLZCMJKWPKRN-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine (CID 103277915) is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine is CC1=CC(C)CC(C2OCCCC2CNCC(C)C)C1.
What is the InChIKey of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is FWLLZCMJKWPKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-13(2)11-19-12-16-6-5-7-20-18(16)17-9-14(3)8-15(4)10-17/h8,13-14,16-19H,5-7,9-12H2,1-4H3.
What are the key properties of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 279.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103277915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).