(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol

C15H24N2O2 — CID 168876627

IUPAC(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol
SMILESCN(C[C@H](O)CO)C1CCc2ccc(N)cc2CC1
InChIInChI=1S/C15H24N2O2/c1-17(9-15(19)10-18)14-6-3-11-2-5-13(16)8-12(11)4-7-14/h2,5,8,14-15,18-19H,3-4,6-7,9-10,16H2,1H3/t14?,15-/m0/s1
InChIKeyXVBMPZGMIZBZJG-LOACHALJSA-N
MW264.37 g/mol
LogP0.80
Rot. Bonds4

About (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol

(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol (PubChem CID 168876627) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol
PubChem CID168876627
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol
SMILESCN(C[C@H](O)CO)C1CCc2ccc(N)cc2CC1
InChIInChI=1S/C15H24N2O2/c1-17(9-15(19)10-18)14-6-3-11-2-5-13(16)8-12(11)4-7-14/h2,5,8,14-15,18-19H,3-4,6-7,9-10,16H2,1H3/t14?,15-/m0/s1
InChIKeyXVBMPZGMIZBZJG-LOACHALJSA-N
XLogP0.80
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol (CID 168876627) is (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol is CN(C[C@H](O)CO)C1CCc2ccc(N)cc2CC1.
What is the InChIKey of (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol?
The InChIKey is XVBMPZGMIZBZJG-LOACHALJSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-17(9-15(19)10-18)14-6-3-11-2-5-13(16)8-12(11)4-7-14/h2,5,8,14-15,18-19H,3-4,6-7,9-10,16H2,1H3/t14?,15-/m0/s1.
What are the key properties of (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol?
(2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol has a molecular weight of 264.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-methylamino]propane-1,2-diol is sourced from PubChem (CID 168876627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).