benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride

C29H32ClNO6 — CID 20541780

IUPACbenzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride
SMILESCC(C)(C)NCc1ccc2cc(O)c(O)cc2c1.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19NO2.2C7H6O2.ClH/c1-15(2,3)16-9-10-4-5-11-7-13(17)14(18)8-12(11)6-10;2*8-7(9)6-4-2-1-3-5-6;/h4-8,16-18H,9H2,1-3H3;2*1-5H,(H,8,9);1H
InChIKeyLQXAOGBBNWBXOV-UHFFFAOYSA-N
MW526.03 g/mol
LogP6.33
Rot. Bonds4

About benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride

benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride (PubChem CID 20541780) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride.

Molecular Properties

Compound Namebenzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride
PubChem CID20541780
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Namebenzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride
SMILESCC(C)(C)NCc1ccc2cc(O)c(O)cc2c1.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C15H19NO2.2C7H6O2.ClH/c1-15(2,3)16-9-10-4-5-11-7-13(17)14(18)8-12(11)6-10;2*8-7(9)6-4-2-1-3-5-6;/h4-8,16-18H,9H2,1-3H3;2*1-5H,(H,8,9);1H
InChIKeyLQXAOGBBNWBXOV-UHFFFAOYSA-N
XLogP6.33
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride?
The IUPAC name of benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride (CID 20541780) is benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride.
What is the SMILES notation for benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride?
The canonical SMILES for benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride is CC(C)(C)NCc1ccc2cc(O)c(O)cc2c1.Cl.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride?
The InChIKey is LQXAOGBBNWBXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2.2C7H6O2.ClH/c1-15(2,3)16-9-10-4-5-11-7-13(17)14(18)8-12(11)6-10;2*8-7(9)6-4-2-1-3-5-6;/h4-8,16-18H,9H2,1-3H3;2*1-5H,(H,8,9);1H.
What are the key properties of benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride?
benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride has a molecular weight of 526.03 g/mol, XLogP of 6.33, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride is sourced from PubChem (CID 20541780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).