1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride

C19H28ClNO — CID 44531480

IUPAC1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride
SMILESCCCCCCCCNCc1c(O)ccc2ccccc12.Cl
InChIInChI=1S/C19H27NO.ClH/c1-2-3-4-5-6-9-14-20-15-18-17-11-8-7-10-16(17)12-13-19(18)21;/h7-8,10-13,20-21H,2-6,9,14-15H2,1H3;1H
InChIKeyAYXIPNDUWXCRCI-UHFFFAOYSA-N
MW321.89 g/mol
LogP5.42
Rot. Bonds9

About 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride

1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride (PubChem CID 44531480) has the molecular formula C19H28ClNO and a molecular weight of 321.89 g/mol. Its IUPAC name is 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride
PubChem CID44531480
Molecular FormulaC19H28ClNO
Molecular Weight321.89 g/mol
Exact Mass321.19
IUPAC Name1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride
SMILESCCCCCCCCNCc1c(O)ccc2ccccc12.Cl
InChIInChI=1S/C19H27NO.ClH/c1-2-3-4-5-6-9-14-20-15-18-17-11-8-7-10-16(17)12-13-19(18)21;/h7-8,10-13,20-21H,2-6,9,14-15H2,1H3;1H
InChIKeyAYXIPNDUWXCRCI-UHFFFAOYSA-N
XLogP5.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.89
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride?
The IUPAC name of 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride (CID 44531480) is 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride.
What is the SMILES notation for 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride?
The canonical SMILES for 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride is CCCCCCCCNCc1c(O)ccc2ccccc12.Cl.
What is the InChIKey of 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride?
The InChIKey is AYXIPNDUWXCRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO.ClH/c1-2-3-4-5-6-9-14-20-15-18-17-11-8-7-10-16(17)12-13-19(18)21;/h7-8,10-13,20-21H,2-6,9,14-15H2,1H3;1H.
What are the key properties of 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride?
1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride has a molecular weight of 321.89 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(octylamino)methyl]naphthalen-2-ol;hydrochloride is sourced from PubChem (CID 44531480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).