1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C21H36ClNO3 — CID 3047499

IUPAC1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl
InChIInChI=1S/C21H35NO3.ClH/c1-17(2)22-14-20(23)16-25-21-10-8-18(9-11-21)12-13-24-15-19-6-4-3-5-7-19;/h8-11,17,19-20,22-23H,3-7,12-16H2,1-2H3;1H
InChIKeyWYWQFOXJJHIHHO-UHFFFAOYSA-N
MW385.98 g/mol
LogP3.99
Rot. Bonds11

About 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 3047499) has the molecular formula C21H36ClNO3 and a molecular weight of 385.98 g/mol. Its IUPAC name is 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID3047499
Molecular FormulaC21H36ClNO3
Molecular Weight385.98 g/mol
Exact Mass385.24
IUPAC Name1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl
InChIInChI=1S/C21H35NO3.ClH/c1-17(2)22-14-20(23)16-25-21-10-8-18(9-11-21)12-13-24-15-19-6-4-3-5-7-19;/h8-11,17,19-20,22-23H,3-7,12-16H2,1-2H3;1H
InChIKeyWYWQFOXJJHIHHO-UHFFFAOYSA-N
XLogP3.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.98
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 3047499) is 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(C)NCC(O)COc1ccc(CCOCC2CCCCC2)cc1.Cl.
What is the InChIKey of 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is WYWQFOXJJHIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3.ClH/c1-17(2)22-14-20(23)16-25-21-10-8-18(9-11-21)12-13-24-15-19-6-4-3-5-7-19;/h8-11,17,19-20,22-23H,3-7,12-16H2,1-2H3;1H.
What are the key properties of 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 385.98 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclohexylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 3047499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).