N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine

C23H31F2NO — CID 18435040

IUPACN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine
SMILESCCCCNCC(COCc1c(F)cccc1F)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H31F2NO/c1-5-6-10-26-13-19(23-17(3)11-16(2)12-18(23)4)14-27-15-20-21(24)8-7-9-22(20)25/h7-9,11-12,19,26H,5-6,10,13-15H2,1-4H3
InChIKeyBYSKRTLWOVAOGB-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.58
Rot. Bonds10

About N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine (PubChem CID 18435040) has the molecular formula C23H31F2NO and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine
PubChem CID18435040
Molecular FormulaC23H31F2NO
Molecular Weight375.50 g/mol
Exact Mass375.24
IUPAC NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine
SMILESCCCCNCC(COCc1c(F)cccc1F)c1c(C)cc(C)cc1C
InChIInChI=1S/C23H31F2NO/c1-5-6-10-26-13-19(23-17(3)11-16(2)12-18(23)4)14-27-15-20-21(24)8-7-9-22(20)25/h7-9,11-12,19,26H,5-6,10,13-15H2,1-4H3
InChIKeyBYSKRTLWOVAOGB-UHFFFAOYSA-N
XLogP5.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.58
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 N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine?
The IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine (CID 18435040) is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine.
What is the SMILES notation for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine?
The canonical SMILES for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine is CCCCNCC(COCc1c(F)cccc1F)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine?
The InChIKey is BYSKRTLWOVAOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NO/c1-5-6-10-26-13-19(23-17(3)11-16(2)12-18(23)4)14-27-15-20-21(24)8-7-9-22(20)25/h7-9,11-12,19,26H,5-6,10,13-15H2,1-4H3.
What are the key properties of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine?
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,4,6-trimethylphenyl)propyl]butan-1-amine has a molecular weight of 375.50 g/mol, XLogP of 5.58, 10 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-(2,4,6-trimethylphenyl)propyl]butan-1-amine is sourced from PubChem (CID 18435040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).