1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

C18H29F2N — CID 79726732

IUPAC1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)c(F)cc1F
InChIInChI=1S/C18H29F2N/c1-7-21-17(8-12(2)11-18(4,5)6)14-9-13(3)15(19)10-16(14)20/h9-10,12,17,21H,7-8,11H2,1-6H3
InChIKeyXMMKBGQEZHDIMV-UHFFFAOYSA-N
MW297.43 g/mol
LogP5.39
Rot. Bonds6

About 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (PubChem CID 79726732) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
PubChem CID79726732
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC Name1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)c(F)cc1F
InChIInChI=1S/C18H29F2N/c1-7-21-17(8-12(2)11-18(4,5)6)14-9-13(3)15(19)10-16(14)20/h9-10,12,17,21H,7-8,11H2,1-6H3
InChIKeyXMMKBGQEZHDIMV-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-difluoro-5-methylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 79724133
N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 115852817
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845535
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 107476446
1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 115861992
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-methylsulfonylethanamine
CID 79724994
1-(5-chloro-4-methylthiophen-2-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 102763898
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 79726305
1-(4-fluoro-3-methylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 79746883
N-ethyl-3,5,5-trimethyl-1-phenylhexan-1-amine
CID 43489064
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-phenylpropan-1-amine
CID 115794160

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (CID 79726732) is 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine is CCNC(CC(C)CC(C)(C)C)c1cc(C)c(F)cc1F.
What is the InChIKey of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The InChIKey is XMMKBGQEZHDIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N/c1-7-21-17(8-12(2)11-18(4,5)6)14-9-13(3)15(19)10-16(14)20/h9-10,12,17,21H,7-8,11H2,1-6H3.
What are the key properties of 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 79726732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).