[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

C20H29N2O+ — CID 7345678

IUPAC[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCCN(CC)c1ccc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-4-22(5-2)19-13-11-17(12-14-19)15-21-16(3)20(23)18-9-7-6-8-10-18/h6-14,16,20-21,23H,4-5,15H2,1-3H3/p+1/t16-,20-/m1/s1
InChIKeyJJKDTEZQUKMXFX-OXQOHEQNSA-O
MW313.47 g/mol
LogP2.72
Rot. Bonds8

About [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium

[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (PubChem CID 7345678) has the molecular formula C20H29N2O+ and a molecular weight of 313.47 g/mol. Its IUPAC name is [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.

Molecular Properties

Compound Name[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
PubChem CID7345678
Molecular FormulaC20H29N2O+
Molecular Weight313.47 g/mol
Exact Mass313.23
IUPAC Name[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
SMILESCCN(CC)c1ccc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C20H28N2O/c1-4-22(5-2)19-13-11-17(12-14-19)15-21-16(3)20(23)18-9-7-6-8-10-18/h6-14,16,20-21,23H,4-5,15H2,1-3H3/p+1/t16-,20-/m1/s1
InChIKeyJJKDTEZQUKMXFX-OXQOHEQNSA-O
XLogP2.72
TPSA40.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-[(4-phenylmethoxyphenyl)methyl]azanium
CID 7390028
[4-[(4-chlorophenyl)methoxy]phenyl]methyl-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311627
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
(2-chlorophenyl)methyl-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium
CID 7311574
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-[(3-phenylmethoxyphenyl)methyl]azanium
CID 7311571
(2S)-1-[4-(diethylamino)phenyl]propan-2-ol
CID 94776344
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
4-[amino(phenyl)methyl]-N,N-diethylaniline
CID 154345063
(2R)-1-[4-(diethylamino)phenyl]butan-2-ol
CID 94776154
[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 7331312
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
(1R,2S)-1-amino-1-[4-(diethylamino)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263451

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The IUPAC name of [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium (CID 7345678) is [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium.
What is the SMILES notation for [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The canonical SMILES for [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is CCN(CC)c1ccc(C[NH2+][C@H](C)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
The InChIKey is JJKDTEZQUKMXFX-OXQOHEQNSA-O. The full InChI is InChI=1S/C20H28N2O/c1-4-22(5-2)19-13-11-17(12-14-19)15-21-16(3)20(23)18-9-7-6-8-10-18/h6-14,16,20-21,23H,4-5,15H2,1-3H3/p+1/t16-,20-/m1/s1.
What are the key properties of [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium?
[4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium has a molecular weight of 313.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl]methyl-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]azanium is sourced from PubChem (CID 7345678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).