3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol

C15H23NO — CID 126597441

IUPAC3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol
SMILESC=C(O)CN[C@H](C(=C)C)C1=C(C)CCC(C)=C1
InChIInChI=1S/C15H23NO/c1-10(2)15(16-9-13(5)17)14-8-11(3)6-7-12(14)4/h8,15-17H,1,5-7,9H2,2-4H3/t15-/m1/s1
InChIKeyOEKAKSIPWNIHBI-OAHLLOKOSA-N
MW233.35 g/mol
LogP3.65
Rot. Bonds5

About 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol

3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol (PubChem CID 126597441) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol
PubChem CID126597441
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol
SMILESC=C(O)CN[C@H](C(=C)C)C1=C(C)CCC(C)=C1
InChIInChI=1S/C15H23NO/c1-10(2)15(16-9-13(5)17)14-8-11(3)6-7-12(14)4/h8,15-17H,1,5-7,9H2,2-4H3/t15-/m1/s1
InChIKeyOEKAKSIPWNIHBI-OAHLLOKOSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol?
The IUPAC name of 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol (CID 126597441) is 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol.
What is the SMILES notation for 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol?
The canonical SMILES for 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol is C=C(O)CN[C@H](C(=C)C)C1=C(C)CCC(C)=C1.
What is the InChIKey of 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol?
The InChIKey is OEKAKSIPWNIHBI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H23NO/c1-10(2)15(16-9-13(5)17)14-8-11(3)6-7-12(14)4/h8,15-17H,1,5-7,9H2,2-4H3/t15-/m1/s1.
What are the key properties of 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol?
3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol has a molecular weight of 233.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(2,5-dimethylcyclohexa-1,5-dien-1-yl)-2-methylprop-2-enyl]amino]prop-1-en-2-ol is sourced from PubChem (CID 126597441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).