3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine

C25H34FNO — CID 2880274

IUPAC3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
SMILESCCC1(C)CC(C(CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1
InChIInChI=1S/C25H34FNO/c1-4-25(3)17-22(14-16-28-25)24(21-9-5-19(2)6-10-21)13-15-27-18-20-7-11-23(26)12-8-20/h5-12,22,24,27H,4,13-18H2,1-3H3
InChIKeyCWHCPPKINMQAJH-UHFFFAOYSA-N
MW383.55 g/mol
LogP5.99
Rot. Bonds8

About 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine

3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine (PubChem CID 2880274) has the molecular formula C25H34FNO and a molecular weight of 383.55 g/mol. Its IUPAC name is 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
PubChem CID2880274
Molecular FormulaC25H34FNO
Molecular Weight383.55 g/mol
Exact Mass383.26
IUPAC Name3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine
SMILESCCC1(C)CC(C(CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1
InChIInChI=1S/C25H34FNO/c1-4-25(3)17-22(14-16-28-25)24(21-9-5-19(2)6-10-21)13-15-27-18-20-7-11-23(26)12-8-20/h5-12,22,24,27H,4,13-18H2,1-3H3
InChIKeyCWHCPPKINMQAJH-UHFFFAOYSA-N
XLogP5.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine (CID 2880274) is 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine is CCC1(C)CC(C(CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1.
What is the InChIKey of 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine?
The InChIKey is CWHCPPKINMQAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO/c1-4-25(3)17-22(14-16-28-25)24(21-9-5-19(2)6-10-21)13-15-27-18-20-7-11-23(26)12-8-20/h5-12,22,24,27H,4,13-18H2,1-3H3.
What are the key properties of 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine?
3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine has a molecular weight of 383.55 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methyloxan-4-yl)-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 2880274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).