3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine

C21H37NO — CID 146334396

IUPAC3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine
SMILESCCC(C)C(C)C(c1ccc(OC(C)(C)C)cc1)C(C)(N)CC
InChIInChI=1S/C21H37NO/c1-9-15(3)16(4)19(21(8,22)10-2)17-11-13-18(14-12-17)23-20(5,6)7/h11-16,19H,9-10,22H2,1-8H3
InChIKeyVGOGBJSPZQDZIR-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.76
Rot. Bonds7

About 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine

3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine (PubChem CID 146334396) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine.

Molecular Properties

Compound Name3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine
PubChem CID146334396
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine
SMILESCCC(C)C(C)C(c1ccc(OC(C)(C)C)cc1)C(C)(N)CC
InChIInChI=1S/C21H37NO/c1-9-15(3)16(4)19(21(8,22)10-2)17-11-13-18(14-12-17)23-20(5,6)7/h11-16,19H,9-10,22H2,1-8H3
InChIKeyVGOGBJSPZQDZIR-UHFFFAOYSA-N
XLogP5.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
1-(2-methylbutan-2-yloxy)-4-propan-2-ylbenzene
CID 118631923
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethane-1,2-diamine
CID 77130956
1-butan-2-yl-4-(2,4,4-trimethylpentan-2-yloxy)benzene
CID 129038236
4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-1-amine
CID 112512545
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
CID 162233950
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-ol
CID 22486849
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-amine;hydrochloride
CID 170889301
[4-[3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]phenyl] 2-methylbutanoate
CID 122522982
(1S)-3,3,3-trifluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-amine;hydrochloride
CID 171234453

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine?
The IUPAC name of 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine (CID 146334396) is 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine.
What is the SMILES notation for 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine?
The canonical SMILES for 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine is CCC(C)C(C)C(c1ccc(OC(C)(C)C)cc1)C(C)(N)CC.
What is the InChIKey of 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine?
The InChIKey is VGOGBJSPZQDZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-9-15(3)16(4)19(21(8,22)10-2)17-11-13-18(14-12-17)23-20(5,6)7/h11-16,19H,9-10,22H2,1-8H3.
What are the key properties of 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine?
3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine has a molecular weight of 319.53 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-amine is sourced from PubChem (CID 146334396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).