9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

C17H24BrClN2O2 — CID 120994159

IUPAC9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(Br)c(O)c(NC(=O)C2CC3CCCC(C2)C3N)c1.Cl
InChIInChI=1S/C17H23BrN2O2.ClH/c1-9-5-13(18)16(21)14(6-9)20-17(22)12-7-10-3-2-4-11(8-12)15(10)19;/h5-6,10-12,15,21H,2-4,7-8,19H2,1H3,(H,20,22);1H
InChIKeyJIXGWBRXOQTWOZ-UHFFFAOYSA-N
MW403.75 g/mol
LogP3.98
Rot. Bonds2

About 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride

9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (PubChem CID 120994159) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
PubChem CID120994159
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC Name9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
SMILESCc1cc(Br)c(O)c(NC(=O)C2CC3CCCC(C2)C3N)c1.Cl
InChIInChI=1S/C17H23BrN2O2.ClH/c1-9-5-13(18)16(21)14(6-9)20-17(22)12-7-10-3-2-4-11(8-12)15(10)19;/h5-6,10-12,15,21H,2-4,7-8,19H2,1H3,(H,20,22);1H
InChIKeyJIXGWBRXOQTWOZ-UHFFFAOYSA-N
XLogP3.98
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-amino-N-(2,4-dimethylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120983348
9-amino-N-(4-methoxy-2-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988721
9-amino-N-(3-chloro-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989687
9-amino-N-(5-ethyl-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120991518
9-amino-N-(4-chloro-2-hydroxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120993419
9-amino-N-[1-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120989321
9-amino-N-[2-(3,5-dimethylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990611
9-amino-N-(3-bromo-4-methoxyphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120989691
N-(3-bromo-2-hydroxy-5-methylphenyl)acetamide
CID 126991929
9-amino-N-[5-(2,2-dimethylpropanoylamino)-2-methylphenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120989651
N-(2-bromo-5-methylphenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 82756821
3-amino-N-(2,6-dibromo-4-methylphenyl)cyclohexane-1-carboxamide
CID 63041984

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The IUPAC name of 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride (CID 120994159) is 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride.
What is the SMILES notation for 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The canonical SMILES for 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is Cc1cc(Br)c(O)c(NC(=O)C2CC3CCCC(C2)C3N)c1.Cl.
What is the InChIKey of 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
The InChIKey is JIXGWBRXOQTWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2.ClH/c1-9-5-13(18)16(21)14(6-9)20-17(22)12-7-10-3-2-4-11(8-12)15(10)19;/h5-6,10-12,15,21H,2-4,7-8,19H2,1H3,(H,20,22);1H.
What are the key properties of 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride?
9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride has a molecular weight of 403.75 g/mol, XLogP of 3.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-(3-bromo-2-hydroxy-5-methylphenyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride is sourced from PubChem (CID 120994159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).