5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol

C17H31NO — CID 163892075

IUPAC5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol
SMILESCCC[C@@](C)(C1=C(C)C=CC(O)C1)C(C)(C)N(C)C
InChIInChI=1S/C17H31NO/c1-8-11-17(5,16(3,4)18(6)7)15-12-14(19)10-9-13(15)2/h9-10,14,19H,8,11-12H2,1-7H3/t14?,17-/m0/s1
InChIKeyQCJVPRVJPRIZDL-JRZJBTRGSA-N
MW265.44 g/mol
LogP3.77
Rot. Bonds5

About 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol

5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol (PubChem CID 163892075) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol
PubChem CID163892075
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol
SMILESCCC[C@@](C)(C1=C(C)C=CC(O)C1)C(C)(C)N(C)C
InChIInChI=1S/C17H31NO/c1-8-11-17(5,16(3,4)18(6)7)15-12-14(19)10-9-13(15)2/h9-10,14,19H,8,11-12H2,1-7H3/t14?,17-/m0/s1
InChIKeyQCJVPRVJPRIZDL-JRZJBTRGSA-N
XLogP3.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

6-[2-(Diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol
CID 129196177
3-[2-(dimethylamino)ethyl]-3-ethyl-2,4,5,6-tetrahydro-1H-azulen-1-ol
CID 144319519
2-[1-Cyclohexa-2,4-dien-1-yl-3-[di(propan-2-yl)amino]propyl]-4-methylcyclohexa-2,4-dien-1-ol
CID 154673155

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol (CID 163892075) is 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol is CCC[C@@](C)(C1=C(C)C=CC(O)C1)C(C)(C)N(C)C.
What is the InChIKey of 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is QCJVPRVJPRIZDL-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H31NO/c1-8-11-17(5,16(3,4)18(6)7)15-12-14(19)10-9-13(15)2/h9-10,14,19H,8,11-12H2,1-7H3/t14?,17-/m0/s1.
What are the key properties of 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol?
5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 265.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-(dimethylamino)-2,3-dimethylhexan-3-yl]-4-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163892075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).