2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol

C21H31NO — CID 90735293

IUPAC2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
SMILESCc1c(CN(C)CC=CC#CC(C)(C)C)cccc1C(C)(C)O
InChIInChI=1S/C21H31NO/c1-17-18(12-11-13-19(17)21(5,6)23)16-22(7)15-10-8-9-14-20(2,3)4/h8,10-13,23H,15-16H2,1-7H3
InChIKeyBPDHGNKESKXMLR-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.26
Rot. Bonds5

About 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol

2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol (PubChem CID 90735293) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
PubChem CID90735293
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol
SMILESCc1c(CN(C)CC=CC#CC(C)(C)C)cccc1C(C)(C)O
InChIInChI=1S/C21H31NO/c1-17-18(12-11-13-19(17)21(5,6)23)16-22(7)15-10-8-9-14-20(2,3)4/h8,10-13,23H,15-16H2,1-7H3
InChIKeyBPDHGNKESKXMLR-UHFFFAOYSA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol?
The IUPAC name of 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol (CID 90735293) is 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol?
The canonical SMILES for 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol is Cc1c(CN(C)CC=CC#CC(C)(C)C)cccc1C(C)(C)O.
What is the InChIKey of 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol?
The InChIKey is BPDHGNKESKXMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-17-18(12-11-13-19(17)21(5,6)23)16-22(7)15-10-8-9-14-20(2,3)4/h8,10-13,23H,15-16H2,1-7H3.
What are the key properties of 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol?
2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol has a molecular weight of 313.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6,6-dimethylhept-2-en-4-ynyl(methyl)amino]methyl]-2-methylphenyl]propan-2-ol is sourced from PubChem (CID 90735293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).