4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol

C18H30N2O2 — CID 646846

IUPAC4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol
SMILESCN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C18H30N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,19,21H,9-14H2,1-4H3
InChIKeyVKVFYAGMEATUGN-UHFFFAOYSA-N
MW306.45 g/mol
LogP2.55
Rot. Bonds6

About 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol

4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol (PubChem CID 646846) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol.

Molecular Properties

Compound Name4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol
PubChem CID646846
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol
SMILESCN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1
InChIInChI=1S/C18H30N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,19,21H,9-14H2,1-4H3
InChIKeyVKVFYAGMEATUGN-UHFFFAOYSA-N
XLogP2.55
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
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-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The IUPAC name of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol (CID 646846) is 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol.
What is the SMILES notation for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The canonical SMILES for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol is CN(C)c1ccc(CNCCC2(O)CCOC(C)(C)C2)cc1.
What is the InChIKey of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol?
The InChIKey is VKVFYAGMEATUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-17(2)14-18(21,10-12-22-17)9-11-19-13-15-5-7-16(8-6-15)20(3)4/h5-8,19,21H,9-14H2,1-4H3.
What are the key properties of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol?
4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol has a molecular weight of 306.45 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]-2,2-dimethyloxan-4-ol is sourced from PubChem (CID 646846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).