2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol

C16H27NO3 — CID 89351779

IUPAC2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC1=CCC(C)C(CCNC(CO)(CO)CO)C=C1
InChIInChI=1S/C16H27NO3/c1-3-14-5-4-13(2)15(7-6-14)8-9-17-16(10-18,11-19)12-20/h3,5-7,13,15,17-20H,1,4,8-12H2,2H3
InChIKeyFHAVZDFCRUAPKZ-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.01
Rot. Bonds8

About 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 89351779) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID89351779
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESC=CC1=CCC(C)C(CCNC(CO)(CO)CO)C=C1
InChIInChI=1S/C16H27NO3/c1-3-14-5-4-13(2)15(7-6-14)8-9-17-16(10-18,11-19)12-20/h3,5-7,13,15,17-20H,1,4,8-12H2,2H3
InChIKeyFHAVZDFCRUAPKZ-UHFFFAOYSA-N
XLogP1.01
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Related Compounds

2-(3,7-Dimethyloct-6-enylamino)-2-methylpropan-1-ol
CID 54502459
3-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol
CID 89351781
2-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]ethanol
CID 89351789
2-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethyl-(2-hydroxyethyl)amino]ethanol
CID 89351791
Cobalt;2-[(3-cyclohepta-1,6-dien-1-yl-2-methylpropyl)amino]ethanol
CID 145616157
2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-methylpropan-1-ol
CID 28725543
2-[[(1S)-cyclohex-3-en-1-yl]methylamino]-2-methylpropan-1-ol
CID 28725545
2-{[(Cyclohex-3-en-1-yl)methyl]amino}-2-methylpropan-1-ol
CID 43207245
2-(Cyclohex-3-en-1-ylmethylamino)-2-ethylbutan-1-ol
CID 62517492
2-(Cyclohex-3-en-1-ylmethylamino)-2-methylbutan-1-ol
CID 64551597
2-{[(Cyclohex-3-en-1-yl)methyl]amino}propane-1,3-diol
CID 65312294
2-(Cyclohex-3-en-1-ylmethylamino)-2-methylpropane-1,3-diol
CID 81962370

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 89351779) is 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol is C=CC1=CCC(C)C(CCNC(CO)(CO)CO)C=C1.
What is the InChIKey of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is FHAVZDFCRUAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-14-5-4-13(2)15(7-6-14)8-9-17-16(10-18,11-19)12-20/h3,5-7,13,15,17-20H,1,4,8-12H2,2H3.
What are the key properties of 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 281.40 g/mol, XLogP of 1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 89351779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).