(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine

C15H27NO — CID 124864284

IUPAC(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CN[C@H](C)[C@@H]1CCOC1
InChIInChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)9-16-13(3)14-7-8-17-10-14/h5,12-16H,4,6-10H2,1-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyXJZQFBHGFODYRN-GBJTYRQASA-N
MW237.39 g/mol
LogP2.99
Rot. Bonds4

About (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine

(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine (PubChem CID 124864284) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine
PubChem CID124864284
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CN[C@H](C)[C@@H]1CCOC1
InChIInChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)9-16-13(3)14-7-8-17-10-14/h5,12-16H,4,6-10H2,1-3H3/t12-,13+,14+,15+/m0/s1
InChIKeyXJZQFBHGFODYRN-GBJTYRQASA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.99
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 (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The IUPAC name of (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine (CID 124864284) is (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine.
What is the SMILES notation for (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The canonical SMILES for (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine is CC1=CCC[C@H](C)[C@@H]1CN[C@H](C)[C@@H]1CCOC1.
What is the InChIKey of (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The InChIKey is XJZQFBHGFODYRN-GBJTYRQASA-N. The full InChI is InChI=1S/C15H27NO/c1-11-5-4-6-12(2)15(11)9-16-13(3)14-7-8-17-10-14/h5,12-16H,4,6-10H2,1-3H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
(1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine has a molecular weight of 237.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine is sourced from PubChem (CID 124864284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).