1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol

C17H23NO2 — CID 111119224

IUPAC1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
SMILESCC(C)(C)C(O)CNCc1c(O)ccc2ccccc12
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(20)11-18-10-14-13-7-5-4-6-12(13)8-9-15(14)19/h4-9,16,18-20H,10-11H2,1-3H3
InChIKeyMFIZFVKULHVXGW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.04
Rot. Bonds4

About 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol

1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol (PubChem CID 111119224) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
PubChem CID111119224
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
SMILESCC(C)(C)C(O)CNCc1c(O)ccc2ccccc12
InChIInChI=1S/C17H23NO2/c1-17(2,3)16(20)11-18-10-14-13-7-5-4-6-12(13)8-9-15(14)19/h4-9,16,18-20H,10-11H2,1-3H3
InChIKeyMFIZFVKULHVXGW-UHFFFAOYSA-N
XLogP3.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-dimethylpropylamino)methyl]naphthalen-2-ol
CID 61166416
1-[[(2-hydroxy-2-methylpropyl)amino]methyl]naphthalen-2-ol
CID 63933523
1-[[(2-hydroxy-2,3-dimethylbutyl)amino]methyl]naphthalen-2-ol
CID 111118565
1-[(2-ethoxypropylamino)methyl]naphthalen-2-ol
CID 115655572
1-[[(2-methylphenyl)methylamino]methyl]naphthalen-2-ol
CID 60912931
1-[[2-[di(propan-2-yl)amino]ethylamino]methyl]naphthalen-2-ol
CID 43824878
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481
1-[(2-methylsulfinylethylamino)methyl]naphthalen-2-ol
CID 115632450
1-[(pent-3-ynylamino)methyl]naphthalen-2-ol
CID 116642987
1-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]naphthalen-2-ol
CID 103700917
2-[(2-hydroxynaphthalen-1-yl)methylamino]-N,N-dimethylacetamide
CID 43310908
1-[[[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]amino]methyl]naphthalen-2-ol
CID 111824301

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol (CID 111119224) is 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol is CC(C)(C)C(O)CNCc1c(O)ccc2ccccc12.
What is the InChIKey of 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol?
The InChIKey is MFIZFVKULHVXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)16(20)11-18-10-14-13-7-5-4-6-12(13)8-9-15(14)19/h4-9,16,18-20H,10-11H2,1-3H3.
What are the key properties of 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol?
1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol has a molecular weight of 273.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-hydroxy-3,3-dimethylbutyl)amino]methyl]naphthalen-2-ol is sourced from PubChem (CID 111119224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).