3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol

C19H20ClNO2 — CID 151010258

IUPAC3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol
SMILESCC(CO)C(N)(O)Cc1c2ccccc2cc2cc(Cl)ccc12
InChIInChI=1S/C19H20ClNO2/c1-12(11-22)19(21,23)10-18-16-5-3-2-4-13(16)8-14-9-15(20)6-7-17(14)18/h2-9,12,22-23H,10-11,21H2,1H3
InChIKeyLVYADFIOICAIBZ-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.46
Rot. Bonds4

About 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol

3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol (PubChem CID 151010258) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol.

Molecular Properties

Compound Name3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol
PubChem CID151010258
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol
SMILESCC(CO)C(N)(O)Cc1c2ccccc2cc2cc(Cl)ccc12
InChIInChI=1S/C19H20ClNO2/c1-12(11-22)19(21,23)10-18-16-5-3-2-4-13(16)8-14-9-15(20)6-7-17(14)18/h2-9,12,22-23H,10-11,21H2,1H3
InChIKeyLVYADFIOICAIBZ-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol?
The IUPAC name of 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol (CID 151010258) is 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol.
What is the SMILES notation for 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol?
The canonical SMILES for 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol is CC(CO)C(N)(O)Cc1c2ccccc2cc2cc(Cl)ccc12.
What is the InChIKey of 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol?
The InChIKey is LVYADFIOICAIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-12(11-22)19(21,23)10-18-16-5-3-2-4-13(16)8-14-9-15(20)6-7-17(14)18/h2-9,12,22-23H,10-11,21H2,1H3.
What are the key properties of 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol?
3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol has a molecular weight of 329.83 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-chloroanthracen-9-yl)-2-methylbutane-1,3-diol is sourced from PubChem (CID 151010258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).