(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine

C20H26FNO2 — CID 125466306

IUPAC(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine
SMILESCCOC(CN[C@@H](Cc1ccc(F)cc1)c1ccccc1)OCC
InChIInChI=1S/C20H26FNO2/c1-3-23-20(24-4-2)15-22-19(17-8-6-5-7-9-17)14-16-10-12-18(21)13-11-16/h5-13,19-20,22H,3-4,14-15H2,1-2H3/t19-/m0/s1
InChIKeyJTDKXPNXRWQFLR-IBGZPJMESA-N
MW331.43 g/mol
LogP4.10
Rot. Bonds10

About (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine

(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine (PubChem CID 125466306) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine
PubChem CID125466306
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine
SMILESCCOC(CN[C@@H](Cc1ccc(F)cc1)c1ccccc1)OCC
InChIInChI=1S/C20H26FNO2/c1-3-23-20(24-4-2)15-22-19(17-8-6-5-7-9-17)14-16-10-12-18(21)13-11-16/h5-13,19-20,22H,3-4,14-15H2,1-2H3/t19-/m0/s1
InChIKeyJTDKXPNXRWQFLR-IBGZPJMESA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Benzylamino)acetaldehyde diethyl acetal
CID 521961
2,2-diethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 71521606
N-(1-Phenylcyclohexyl)-2-ethoxyethanamine
CID 46839345
N-Benzyl-2,2-dimethoxyethan-1-amine
CID 276572
N-(2-Phenylethyl)aminoacetaldehyde diethyl acetal
CID 523116
Benzyl-(2,2-dimethoxy-1-methyl-ethyl)-amine
CID 12293011
Methyl 2-[[(4-fluorophenyl)-phenylmethyl]amino]acetate
CID 43190784
(2S)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011393
1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
CID 135011394
Methyl 2-[[(2-fluorophenyl)-(3-methylphenyl)methyl]amino]acetate
CID 135064434
Methyl 2-[[(2-fluorophenyl)-(4-fluorophenyl)methyl]amino]acetate
CID 135064435
(2,2-Diethoxyethyl)(1-phenylethyl)amine
CID 12077341

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine?
The IUPAC name of (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine (CID 125466306) is (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine.
What is the SMILES notation for (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine?
The canonical SMILES for (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine is CCOC(CN[C@@H](Cc1ccc(F)cc1)c1ccccc1)OCC.
What is the InChIKey of (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine?
The InChIKey is JTDKXPNXRWQFLR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26FNO2/c1-3-23-20(24-4-2)15-22-19(17-8-6-5-7-9-17)14-16-10-12-18(21)13-11-16/h5-13,19-20,22H,3-4,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine?
(1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine has a molecular weight of 331.43 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,2-diethoxyethyl)-2-(4-fluorophenyl)-1-phenylethanamine is sourced from PubChem (CID 125466306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).