1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol

C21H29NO2 — CID 158624002

IUPAC1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)CNC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H29NO2/c1-16-11-17(2)13-21(12-16)24-15-20(23)14-22-18(3)9-10-19-7-5-4-6-8-19/h4-8,11-13,18,20,22-23H,9-10,14-15H2,1-3H3
InChIKeyMVADGXTWLVWQDS-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.65
Rot. Bonds9

About 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol

1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol (PubChem CID 158624002) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
PubChem CID158624002
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
SMILESCc1cc(C)cc(OCC(O)CNC(C)CCc2ccccc2)c1
InChIInChI=1S/C21H29NO2/c1-16-11-17(2)13-21(12-16)24-15-20(23)14-22-18(3)9-10-19-7-5-4-6-8-19/h4-8,11-13,18,20,22-23H,9-10,14-15H2,1-3H3
InChIKeyMVADGXTWLVWQDS-UHFFFAOYSA-N
XLogP3.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199289
3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
CID 83176233
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
methyl 2-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]benzoate
CID 15572779
1-[[4,5-bis(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54364426
ethyl 4-[2-hydroxy-3-(4-phenylbutan-2-ylamino)propoxy]-6-methyl-1H-indole-2-carboxylate
CID 54125504
1-[2-methoxy-4-(2-methylsulfanylethyl)phenoxy]-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 54396394
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
4,4-dimethyl-1-(4-phenylbutan-2-ylamino)pentan-2-ol
CID 103729747
1-(heptan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 60635442
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497
1-(3-methylphenoxy)-3-(3-phenylpropylamino)propan-2-ol;hydrochloride
CID 117067234

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol (CID 158624002) is 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol is Cc1cc(C)cc(OCC(O)CNC(C)CCc2ccccc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol?
The InChIKey is MVADGXTWLVWQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16-11-17(2)13-21(12-16)24-15-20(23)14-22-18(3)9-10-19-7-5-4-6-8-19/h4-8,11-13,18,20,22-23H,9-10,14-15H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol?
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol has a molecular weight of 327.47 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol is sourced from PubChem (CID 158624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).