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

C15H27NO — CID 124864283

IUPAC(1S)-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-BYNSBNAKSA-N
MW237.39 g/mol
LogP2.99
Rot. Bonds4

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

(1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine (PubChem CID 124864283) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine
PubChem CID124864283
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(1S)-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-BYNSBNAKSA-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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Related Compounds

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-ethylsulfonylpropan-2-amine
CID 86799420
N-(oxan-3-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115710912
(1S)-N-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methyl]-1-[(3R)-oxolan-3-yl]ethanamine
CID 125419572
N-[(2-methylcyclopropyl)methyl]-1-(oxan-4-yl)ethanamine
CID 115713106
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
N-[(3-ethylthiophen-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115727626
N-[(1-methylcyclopropyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 103902883
2-[1-(oxolan-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 115707603
2-[1-(oxolan-3-yl)ethylamino]-N-phenylacetamide
CID 115713791
2-methyl-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115907787
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953590

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The IUPAC name of (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine (CID 124864283) is (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine.
What is the SMILES notation for (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The canonical SMILES for (1S)-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 (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
The InChIKey is XJZQFBHGFODYRN-BYNSBNAKSA-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 (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine?
(1S)-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 (1S)-N-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-1-[(3S)-oxolan-3-yl]ethanamine is sourced from PubChem (CID 124864283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).