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

C9H18N2O2 — CID 79503151

IUPAC3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1=NCCCCC1
InChIInChI=1S/C9H18N2O2/c12-7-8(13)6-11-9-4-2-1-3-5-10-9/h8,12-13H,1-7H2,(H,10,11)
InChIKeyYXOQKBBQFCDVLC-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.10
Rot. Bonds3

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

3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol (PubChem CID 79503151) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
PubChem CID79503151
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol
SMILESOCC(O)CNC1=NCCCCC1
InChIInChI=1S/C9H18N2O2/c12-7-8(13)6-11-9-4-2-1-3-5-10-9/h8,12-13H,1-7H2,(H,10,11)
InChIKeyYXOQKBBQFCDVLC-UHFFFAOYSA-N
XLogP-0.10
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The IUPAC name of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol (CID 79503151) is 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol.
What is the SMILES notation for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The canonical SMILES for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol is OCC(O)CNC1=NCCCCC1.
What is the InChIKey of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
The InChIKey is YXOQKBBQFCDVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c12-7-8(13)6-11-9-4-2-1-3-5-10-9/h8,12-13H,1-7H2,(H,10,11).
What are the key properties of 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol?
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol has a molecular weight of 186.25 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propane-1,2-diol is sourced from PubChem (CID 79503151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).