4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

C25H36N2O2 — CID 3129829

IUPAC4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCOc1ccccc1C1(CCNCc2ccc(N(C)C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C25H36N2O2/c1-24(2)19-25(15-17-29-24,22-8-6-7-9-23(22)28-5)14-16-26-18-20-10-12-21(13-11-20)27(3)4/h6-13,26H,14-19H2,1-5H3
InChIKeyOAVTYOIOESAJKW-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.77
Rot. Bonds8

About 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline

4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (PubChem CID 3129829) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
PubChem CID3129829
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline
SMILESCOc1ccccc1C1(CCNCc2ccc(N(C)C)cc2)CCOC(C)(C)C1
InChIInChI=1S/C25H36N2O2/c1-24(2)19-25(15-17-29-24,22-8-6-7-9-23(22)28-5)14-16-26-18-20-10-12-21(13-11-20)27(3)4/h6-13,26H,14-19H2,1-5H3
InChIKeyOAVTYOIOESAJKW-UHFFFAOYSA-N
XLogP4.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline (CID 3129829) is 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is COc1ccccc1C1(CCNCc2ccc(N(C)C)cc2)CCOC(C)(C)C1.
What is the InChIKey of 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
The InChIKey is OAVTYOIOESAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-24(2)19-25(15-17-29-24,22-8-6-7-9-23(22)28-5)14-16-26-18-20-10-12-21(13-11-20)27(3)4/h6-13,26H,14-19H2,1-5H3.
What are the key properties of 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline?
4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline has a molecular weight of 396.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3129829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).