2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine

C22H31NO2 — CID 40917194

IUPAC2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
SMILESCC(C)[C@@H]1C[C@](CCNCc2ccco2)(Cc2ccccc2)CCO1
InChIInChI=1S/C22H31NO2/c1-18(2)21-16-22(11-14-25-21,15-19-7-4-3-5-8-19)10-12-23-17-20-9-6-13-24-20/h3-9,13,18,21,23H,10-12,14-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyFTYLBMAHZDXPAM-VXKWHMMOSA-N
MW341.50 g/mol
LogP4.82
Rot. Bonds8

About 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine

2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine (PubChem CID 40917194) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
PubChem CID40917194
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine
SMILESCC(C)[C@@H]1C[C@](CCNCc2ccco2)(Cc2ccccc2)CCO1
InChIInChI=1S/C22H31NO2/c1-18(2)21-16-22(11-14-25-21,15-19-7-4-3-5-8-19)10-12-23-17-20-9-6-13-24-20/h3-9,13,18,21,23H,10-12,14-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyFTYLBMAHZDXPAM-VXKWHMMOSA-N
XLogP4.82
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-2-[(2R,4S)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]ethanamine
CID 7082816
N-(furan-2-ylmethyl)-2-[(2R,6R)-4-phenyl-2,6-di(propan-2-yl)oxan-4-yl]ethanamine
CID 125433258
2-[(2R,4R)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 41064666
benzyl-[2-[(2S,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 7091186
furan-2-ylmethyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium
CID 6995808
N-benzyl-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]ethanamine
CID 42564070
N-[(2-fluorophenyl)methyl]-2-[(2S,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethanamine
CID 7122733
(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
CID 66594455
1-[2-(furan-2-ylmethylamino)ethyl]cyclohexan-1-amine
CID 64679316
N-(furan-2-ylmethyl)-1-(2-propan-2-yloxolan-3-yl)methanamine
CID 115677915
1-(furan-2-yl)-N-[(1-propylcyclopropyl)methyl]methanamine
CID 115696278
2-(2,2-dimethylpyrrolidin-1-yl)-N-(furan-2-ylmethyl)ethanamine
CID 63218433

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine?
The IUPAC name of 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine (CID 40917194) is 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine is CC(C)[C@@H]1C[C@](CCNCc2ccco2)(Cc2ccccc2)CCO1.
What is the InChIKey of 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine?
The InChIKey is FTYLBMAHZDXPAM-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H31NO2/c1-18(2)21-16-22(11-14-25-21,15-19-7-4-3-5-8-19)10-12-23-17-20-9-6-13-24-20/h3-9,13,18,21,23H,10-12,14-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine?
2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine has a molecular weight of 341.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-benzyl-2-propan-2-yloxan-4-yl]-N-(furan-2-ylmethyl)ethanamine is sourced from PubChem (CID 40917194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).