[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium

C25H37N2O+ — CID 7069519

IUPAC[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)[C@H]1C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3/p+1/t24-,25-/m1/s1
InChIKeyMFJHMTFOCRVPES-JWQCQUIFSA-O
MW381.58 g/mol
LogP3.98
Rot. Bonds8

About [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium

[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium (PubChem CID 7069519) has the molecular formula C25H37N2O+ and a molecular weight of 381.58 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium
PubChem CID7069519
Molecular FormulaC25H37N2O+
Molecular Weight381.58 g/mol
Exact Mass381.29
IUPAC Name[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium
SMILESCC(C)[C@H]1C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1
InChIInChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3/p+1/t24-,25-/m1/s1
InChIKeyMFJHMTFOCRVPES-JWQCQUIFSA-O
XLogP3.98
TPSA29.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium?
The IUPAC name of [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium (CID 7069519) is [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium.
What is the SMILES notation for [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium?
The canonical SMILES for [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium is CC(C)[C@H]1C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccccc2)CCO1.
What is the InChIKey of [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium?
The InChIKey is MFJHMTFOCRVPES-JWQCQUIFSA-O. The full InChI is InChI=1S/C25H36N2O/c1-20(2)24-18-25(15-17-28-24,22-8-6-5-7-9-22)14-16-26-19-21-10-12-23(13-11-21)27(3)4/h5-13,20,24,26H,14-19H2,1-4H3/p+1/t24-,25-/m1/s1.
What are the key properties of [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium?
[4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium has a molecular weight of 381.58 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]methyl-[2-[(2R,4R)-4-phenyl-2-propan-2-yloxan-4-yl]ethyl]azanium is sourced from PubChem (CID 7069519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).