2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol

C17H29NO2 — CID 83939433

IUPAC2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol
SMILESCCOc1cc(C)c(CC(C)C(CN)CO)c(C)c1C
InChIInChI=1S/C17H29NO2/c1-6-20-17-8-12(3)16(13(4)14(17)5)7-11(2)15(9-18)10-19/h8,11,15,19H,6-7,9-10,18H2,1-5H3
InChIKeyCXFXZFRAQPTGFI-UHFFFAOYSA-N
MW279.42 g/mol
LogP2.76
Rot. Bonds7

About 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol

2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol (PubChem CID 83939433) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol
PubChem CID83939433
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol
SMILESCCOc1cc(C)c(CC(C)C(CN)CO)c(C)c1C
InChIInChI=1S/C17H29NO2/c1-6-20-17-8-12(3)16(13(4)14(17)5)7-11(2)15(9-18)10-19/h8,11,15,19H,6-7,9-10,18H2,1-5H3
InChIKeyCXFXZFRAQPTGFI-UHFFFAOYSA-N
XLogP2.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-(3-chloro-2,4-dimethyl-6-propoxyphenyl)-3-methylbutan-1-ol
CID 83937981
2-[1-(4-ethoxy-2,6-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83940188
2-[1-(4-ethoxy-2,3-dimethylphenyl)propan-2-yl]propane-1,3-diamine
CID 83939804
2-(aminomethyl)-4-(4-ethoxyphenyl)-3-methylbutan-1-ol
CID 83932188
2-(aminomethyl)-4-(5-chloro-4-methyl-2-propoxyphenyl)-3-methylbutan-1-ol
CID 83937730
5-(4-ethoxy-2,3,6-trimethylphenyl)pentane-2,3-diol
CID 83939528
3-(4-methoxy-2,3,6-trimethylphenyl)-2-methylpropan-1-amine
CID 116924769
2-(aminomethyl)-4-(2-methoxy-3,5-dimethylphenyl)-3-methylbutan-1-ol
CID 83941920
2-[1-(2-ethoxy-5-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83933623
2-(aminomethyl)-4-(3,4-dipropoxyphenyl)-3-methylbutan-1-ol
CID 83931978
2-(aminomethyl)-4-(2,4-dimethylphenyl)-3-methylbutan-1-ol
CID 83928000
4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
CID 83939523

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol?
The IUPAC name of 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol (CID 83939433) is 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol?
The canonical SMILES for 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol is CCOc1cc(C)c(CC(C)C(CN)CO)c(C)c1C.
What is the InChIKey of 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol?
The InChIKey is CXFXZFRAQPTGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-6-20-17-8-12(3)16(13(4)14(17)5)7-11(2)15(9-18)10-19/h8,11,15,19H,6-7,9-10,18H2,1-5H3.
What are the key properties of 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol?
2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol has a molecular weight of 279.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(4-ethoxy-2,3,6-trimethylphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 83939433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).