2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol

C22H33NO — CID 68942956

IUPAC2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol
SMILESCC1=C(C=Cc2cccc(CCCNCCO)c2)C(C)(C)CCC1
InChIInChI=1S/C22H33NO/c1-18-7-5-13-22(2,3)21(18)12-11-20-9-4-8-19(17-20)10-6-14-23-15-16-24/h4,8-9,11-12,17,23-24H,5-7,10,13-16H2,1-3H3
InChIKeyAETORJPTIHURGC-UHFFFAOYSA-N
MW327.51 g/mol
LogP4.74
Rot. Bonds8

About 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol

2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol (PubChem CID 68942956) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol.

Molecular Properties

Compound Name2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol
PubChem CID68942956
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol
SMILESCC1=C(C=Cc2cccc(CCCNCCO)c2)C(C)(C)CCC1
InChIInChI=1S/C22H33NO/c1-18-7-5-13-22(2,3)21(18)12-11-20-9-4-8-19(17-20)10-6-14-23-15-16-24/h4,8-9,11-12,17,23-24H,5-7,10,13-16H2,1-3H3
InChIKeyAETORJPTIHURGC-UHFFFAOYSA-N
XLogP4.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
CID 90747503
1-azido-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-2-ol
CID 91248802
tert-butyl N-[3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68938321
4,4,4-trifluoro-3-hydroxy-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]butanenitrile
CID 91582528
tert-butyl N-[3-amino-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 90806410
3-hydroxy-2,2-dimethyl-3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propanenitrile
CID 91565228
2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-ynyl]isoindole-1,3-dione
CID 91280310
2-(3-phenylpropylamino)ethanol
CID 19012091
1-N,1-N',3-N-trimethyl-2-[(E)-2-(3-propylphenyl)ethenyl]cyclohex-2-ene-1,1,3-triamine
CID 174715815
9H-fluoren-9-ylmethyl N-[(3S)-3-hydroxy-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]carbamate
CID 68941710
diazene;2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propan-1-amine;2-[2-methyl-3-[3-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propyl]isoindole-1,3-dione;molecular hydrogen;hydrate
CID 158007402
N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 88754118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol?
The IUPAC name of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol (CID 68942956) is 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol.
What is the SMILES notation for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol?
The canonical SMILES for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol is CC1=C(C=Cc2cccc(CCCNCCO)c2)C(C)(C)CCC1.
What is the InChIKey of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol?
The InChIKey is AETORJPTIHURGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO/c1-18-7-5-13-22(2,3)21(18)12-11-20-9-4-8-19(17-20)10-6-14-23-15-16-24/h4,8-9,11-12,17,23-24H,5-7,10,13-16H2,1-3H3.
What are the key properties of 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol?
2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol has a molecular weight of 327.51 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]propylamino]ethanol is sourced from PubChem (CID 68942956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).