N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine

C23H29F2NO — CID 18434925

IUPACN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C23H29F2NO/c1-16(2)11-12-26-13-19(23-17(3)7-5-8-18(23)4)14-27-15-20-21(24)9-6-10-22(20)25/h5-11,19,26H,12-15H2,1-4H3
InChIKeyDARDNXDSEWUXOT-UHFFFAOYSA-N
MW373.49 g/mol
LogP5.44
Rot. Bonds9

About N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine (PubChem CID 18434925) has the molecular formula C23H29F2NO and a molecular weight of 373.49 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine
PubChem CID18434925
Molecular FormulaC23H29F2NO
Molecular Weight373.49 g/mol
Exact Mass373.22
IUPAC NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C23H29F2NO/c1-16(2)11-12-26-13-19(23-17(3)7-5-8-18(23)4)14-27-15-20-21(24)9-6-10-22(20)25/h5-11,19,26H,12-15H2,1-4H3
InChIKeyDARDNXDSEWUXOT-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine (CID 18434925) is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine?
The InChIKey is DARDNXDSEWUXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO/c1-16(2)11-12-26-13-19(23-17(3)7-5-8-18(23)4)14-27-15-20-21(24)9-6-10-22(20)25/h5-11,19,26H,12-15H2,1-4H3.
What are the key properties of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine?
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine has a molecular weight of 373.49 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 18434925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).