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

C18H30FN — CID 115852817

IUPACN-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)ccc1F
InChIInChI=1S/C18H30FN/c1-7-20-17(11-14(3)12-18(4,5)6)15-10-13(2)8-9-16(15)19/h8-10,14,17,20H,7,11-12H2,1-6H3
InChIKeyHELMAGXJTIENEC-UHFFFAOYSA-N
MW279.44 g/mol
LogP5.25
Rot. Bonds6

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

N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine (PubChem CID 115852817) has the molecular formula C18H30FN and a molecular weight of 279.44 g/mol. Its IUPAC name is N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
PubChem CID115852817
Molecular FormulaC18H30FN
Molecular Weight279.44 g/mol
Exact Mass279.24
IUPAC NameN-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cc(C)ccc1F
InChIInChI=1S/C18H30FN/c1-7-20-17(11-14(3)12-18(4,5)6)15-10-13(2)8-9-16(15)19/h8-10,14,17,20H,7,11-12H2,1-6H3
InChIKeyHELMAGXJTIENEC-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 79726732
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288
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-fluoro-5-methylphenyl)-3,3-dimethylbutan-1-ol
CID 63891500
2-(4-chlorophenyl)-N-ethyl-1-(2-fluoro-5-methylphenyl)ethanamine
CID 63412865
1-(2,4-difluoro-5-methylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 79724133
1-(2-ethoxy-5-methylphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 63505367
N-ethyl-3,5,5-trimethyl-1-phenylhexan-1-amine
CID 43489064
N-ethyl-1-(2-fluoro-5-methylphenyl)-2-(2-methylphenyl)ethanamine
CID 63416854
1-N-ethyl-1-(2-fluoro-5-methylphenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 79053417
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845535

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The IUPAC name of N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine (CID 115852817) is N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine is CCNC(CC(C)CC(C)(C)C)c1cc(C)ccc1F.
What is the InChIKey of N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The InChIKey is HELMAGXJTIENEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN/c1-7-20-17(11-14(3)12-18(4,5)6)15-10-13(2)8-9-16(15)19/h8-10,14,17,20H,7,11-12H2,1-6H3.
What are the key properties of N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine?
N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine has a molecular weight of 279.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 115852817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).