2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine

C20H33NO2 — CID 3333309

IUPAC2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)20(11-13-23-19(3,4)15-20)10-12-21-14-17-6-8-18(22-5)9-7-17/h6-9,16,21H,10-15H2,1-5H3
InChIKeyBKIXVSLKBOMXIY-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.41
Rot. Bonds7

About 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine

2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 3333309) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
PubChem CID3333309
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C20H33NO2/c1-16(2)20(11-13-23-19(3,4)15-20)10-12-21-14-17-6-8-18(22-5)9-7-17/h6-9,16,21H,10-15H2,1-5H3
InChIKeyBKIXVSLKBOMXIY-UHFFFAOYSA-N
XLogP4.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine (CID 3333309) is 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine is COc1ccc(CNCCC2(C(C)C)CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is BKIXVSLKBOMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-16(2)20(11-13-23-19(3,4)15-20)10-12-21-14-17-6-8-18(22-5)9-7-17/h6-9,16,21H,10-15H2,1-5H3.
What are the key properties of 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine?
2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 319.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)-N-[(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 3333309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).