1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol

C17H27NO3 — CID 114340624

IUPAC1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol
SMILESCC1(C)CCC(OCC(O)COc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27NO3/c1-17(2)9-7-16(8-10-17)21-12-14(19)11-20-15-5-3-13(18)4-6-15/h3-6,14,16,19H,7-12,18H2,1-2H3
InChIKeyGDVNSHWDXFQLHA-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.99
Rot. Bonds6

About 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol

1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol (PubChem CID 114340624) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol
PubChem CID114340624
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol
SMILESCC1(C)CCC(OCC(O)COc2ccc(N)cc2)CC1
InChIInChI=1S/C17H27NO3/c1-17(2)9-7-16(8-10-17)21-12-14(19)11-20-15-5-3-13(18)4-6-15/h3-6,14,16,19H,7-12,18H2,1-2H3
InChIKeyGDVNSHWDXFQLHA-UHFFFAOYSA-N
XLogP2.99
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenoxy)-3-(4-iodophenoxy)propan-2-ol
CID 62269697
1-(4-aminophenoxy)-3-(2-cyclopropylethoxy)propan-2-ol
CID 114157270
(2S)-1-(4-aminophenoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7064799
1-(4-aminophenoxy)-3-(3-methoxypropoxy)propan-2-ol
CID 62269701
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804
1-(4-aminophenoxy)-3-[cyclopropylmethyl(methyl)amino]propan-2-ol
CID 54884486
(2R)-1-(4-aminophenoxy)-3-(dimethylamino)propan-2-ol
CID 51863667
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-aminophenoxy)-3-(4-bromo-3-methylphenoxy)propan-2-ol
CID 83135640
1-cyclopropyl-2-(4,4-dimethylcyclohexyl)oxyethanol
CID 114341920
1-(4-aminophenoxy)-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 63166051

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol (CID 114340624) is 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol is CC1(C)CCC(OCC(O)COc2ccc(N)cc2)CC1.
What is the InChIKey of 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol?
The InChIKey is GDVNSHWDXFQLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2)9-7-16(8-10-17)21-12-14(19)11-20-15-5-3-13(18)4-6-15/h3-6,14,16,19H,7-12,18H2,1-2H3.
What are the key properties of 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol?
1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-(4,4-dimethylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 114340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).