3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol

C12H23NO — CID 154573971

IUPAC3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol
SMILESCC1=CCN(CC(O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO/c1-10-5-7-13(8-6-10)9-11(14)12(2,3)4/h5,11,14H,6-9H2,1-4H3
InChIKeyBIBWPIMQRVNHNV-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.05
Rot. Bonds2

About 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol

3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol (PubChem CID 154573971) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol
PubChem CID154573971
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol
SMILESCC1=CCN(CC(O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO/c1-10-5-7-13(8-6-10)9-11(14)12(2,3)4/h5,11,14H,6-9H2,1-4H3
InChIKeyBIBWPIMQRVNHNV-UHFFFAOYSA-N
XLogP2.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol (CID 154573971) is 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol is CC1=CCN(CC(O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol?
The InChIKey is BIBWPIMQRVNHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-10-5-7-13(8-6-10)9-11(14)12(2,3)4/h5,11,14H,6-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol?
3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol has a molecular weight of 197.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-ol is sourced from PubChem (CID 154573971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).