1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone

C18H27NO3 — CID 4796479

IUPAC1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1
InChIInChI=1S/C18H27NO3/c1-14(20)16-8-5-9-18(10-16)22-13-17(21)12-19-11-15-6-3-2-4-7-15/h5,8-10,15,17,19,21H,2-4,6-7,11-13H2,1H3
InChIKeyQQWQEQANLLNCQI-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.80
Rot. Bonds8

About 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone

1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 4796479) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone
PubChem CID4796479
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1
InChIInChI=1S/C18H27NO3/c1-14(20)16-8-5-9-18(10-16)22-13-17(21)12-19-11-15-6-3-2-4-7-15/h5,8-10,15,17,19,21H,2-4,6-7,11-13H2,1H3
InChIKeyQQWQEQANLLNCQI-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone (CID 4796479) is 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1cccc(OCC(O)CNCC2CCCCC2)c1.
What is the InChIKey of 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is QQWQEQANLLNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(20)16-8-5-9-18(10-16)22-13-17(21)12-19-11-15-6-3-2-4-7-15/h5,8-10,15,17,19,21H,2-4,6-7,11-13H2,1H3.
What are the key properties of 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone?
1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 4796479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).