3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol

C20H29NO — CID 25022350

IUPAC3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol
SMILESCC1=C(/C=C/c2cccc(C(O)CCN)c2)C(C)(C)CCC1
InChIInChI=1S/C20H29NO/c1-15-6-5-12-20(2,3)18(15)10-9-16-7-4-8-17(14-16)19(22)11-13-21/h4,7-10,14,19,22H,5-6,11-13,21H2,1-3H3/b10-9+
InChIKeyMVNYXEAZKVOLLN-MDZDMXLPSA-N
MW299.46 g/mol
LogP4.61
Rot. Bonds5

About 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol

3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol (PubChem CID 25022350) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol
PubChem CID25022350
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol
SMILESCC1=C(/C=C/c2cccc(C(O)CCN)c2)C(C)(C)CCC1
InChIInChI=1S/C20H29NO/c1-15-6-5-12-20(2,3)18(15)10-9-16-7-4-8-17(14-16)19(22)11-13-21/h4,7-10,14,19,22H,5-6,11-13,21H2,1-3H3/b10-9+
InChIKeyMVNYXEAZKVOLLN-MDZDMXLPSA-N
XLogP4.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol (CID 25022350) is 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol is CC1=C(/C=C/c2cccc(C(O)CCN)c2)C(C)(C)CCC1.
What is the InChIKey of 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol?
The InChIKey is MVNYXEAZKVOLLN-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H29NO/c1-15-6-5-12-20(2,3)18(15)10-9-16-7-4-8-17(14-16)19(22)11-13-21/h4,7-10,14,19,22H,5-6,11-13,21H2,1-3H3/b10-9+.
What are the key properties of 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol?
3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol has a molecular weight of 299.46 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-ol is sourced from PubChem (CID 25022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).