2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine

C17H31NO2 — CID 143702950

IUPAC2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
SMILESCC(C)(CCC(C)(C)OCC1=CCCC=C1)OCCN
InChIInChI=1S/C17H31NO2/c1-16(2,19-13-12-18)10-11-17(3,4)20-14-15-8-6-5-7-9-15/h6,8-9H,5,7,10-14,18H2,1-4H3
InChIKeyBERKPSWFMJFPBP-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.59
Rot. Bonds9

About 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine

2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine (PubChem CID 143702950) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine.

Molecular Properties

Compound Name2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
PubChem CID143702950
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
SMILESCC(C)(CCC(C)(C)OCC1=CCCC=C1)OCCN
InChIInChI=1S/C17H31NO2/c1-16(2,19-13-12-18)10-11-17(3,4)20-14-15-8-6-5-7-9-15/h6,8-9H,5,7,10-14,18H2,1-4H3
InChIKeyBERKPSWFMJFPBP-UHFFFAOYSA-N
XLogP3.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexa-1,5-dien-1-ylethyl 2,2-dimethylpropanoate
CID 91165512
cyclohexa-1,5-dien-1-ylmethyl methanesulfonate
CID 163680872
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
CID 143109891
cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylpropan-1-ol
CID 142624921
cyclohexa-1,5-dien-1-ylmethyl N-(3,3,4,4,4-pentafluorobutylamino)carbamate
CID 144862697
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
CID 145359118
CID 145359118
methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
CID 123720732
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
CID 172578392
1-(bromomethyl)-4-[2-(cyclohexa-1,5-dien-1-ylmethoxy)ethoxy]benzene
CID 177328448

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine?
The IUPAC name of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine (CID 143702950) is 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine.
What is the SMILES notation for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine?
The canonical SMILES for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine is CC(C)(CCC(C)(C)OCC1=CCCC=C1)OCCN.
What is the InChIKey of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine?
The InChIKey is BERKPSWFMJFPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-16(2,19-13-12-18)10-11-17(3,4)20-14-15-8-6-5-7-9-15/h6,8-9H,5,7,10-14,18H2,1-4H3.
What are the key properties of 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine?
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine has a molecular weight of 281.44 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine is sourced from PubChem (CID 143702950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).