2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol

C10H20N2O2 — CID 79503350

IUPAC2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
SMILESCC(O)(CO)CNC1=NCCCCC1
InChIInChI=1S/C10H20N2O2/c1-10(14,8-13)7-12-9-5-3-2-4-6-11-9/h13-14H,2-8H2,1H3,(H,11,12)
InChIKeyMDOZHTXIIYORAJ-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.29
Rot. Bonds3

About 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol

2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol (PubChem CID 79503350) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
PubChem CID79503350
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
SMILESCC(O)(CO)CNC1=NCCCCC1
InChIInChI=1S/C10H20N2O2/c1-10(14,8-13)7-12-9-5-3-2-4-6-11-9/h13-14H,2-8H2,1H3,(H,11,12)
InChIKeyMDOZHTXIIYORAJ-UHFFFAOYSA-N
XLogP0.29
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The IUPAC name of 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol (CID 79503350) is 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol.
What is the SMILES notation for 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The canonical SMILES for 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol is CC(O)(CO)CNC1=NCCCCC1.
What is the InChIKey of 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The InChIKey is MDOZHTXIIYORAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-10(14,8-13)7-12-9-5-3-2-4-6-11-9/h13-14H,2-8H2,1H3,(H,11,12).
What are the key properties of 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol has a molecular weight of 200.28 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol is sourced from PubChem (CID 79503350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).