N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine

C18H28BrNO — CID 103163338

IUPACN-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine
SMILESCCCNC(CC1CCC1)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C18H28BrNO/c1-5-9-20-16(11-14-7-6-8-14)17-13(3)15(19)10-12(2)18(17)21-4/h10,14,16,20H,5-9,11H2,1-4H3
InChIKeyXGTIKRREGILGCQ-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.31
Rot. Bonds7

About N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine

N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine (PubChem CID 103163338) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine
PubChem CID103163338
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine
SMILESCCCNC(CC1CCC1)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C18H28BrNO/c1-5-9-20-16(11-14-7-6-8-14)17-13(3)15(19)10-12(2)18(17)21-4/h10,14,16,20H,5-9,11H2,1-4H3
InChIKeyXGTIKRREGILGCQ-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-(1-bromo-2-cyclobutylethyl)-4-methoxy-2,5-dimethylbenzene
CID 103166023
N-[2-cyclobutyl-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103435492
N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001381
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
N-[1-(3-bromo-2-methylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863525
N-[2-cyclobutyl-1-(2,4,5-trimethylphenyl)ethyl]propan-1-amine
CID 103168829
N-[1-(4-bromo-2-methoxyphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863765
N-[1-(5-bromo-2-methylthiophen-3-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163193
N-[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863366
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethyl]propan-1-amine
CID 103163421
N-[2-cyclobutyl-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 79522643
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165524

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine (CID 103163338) is N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine is CCCNC(CC1CCC1)c1c(C)c(Br)cc(C)c1OC.
What is the InChIKey of N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine?
The InChIKey is XGTIKRREGILGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-5-9-20-16(11-14-7-6-8-14)17-13(3)15(19)10-12(2)18(17)21-4/h10,14,16,20H,5-9,11H2,1-4H3.
What are the key properties of N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine?
N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine is sourced from PubChem (CID 103163338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).