3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol

C16H25NO4 — CID 114629454

IUPAC3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCOc1ccc(OCC(O)CNC2CC(O)C2(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-16(2)14(8-15(16)19)17-9-11(18)10-21-13-6-4-12(20-3)5-7-13/h4-7,11,14-15,17-19H,8-10H2,1-3H3
InChIKeyCVQMESNMUPOLAI-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.18
Rot. Bonds7

About 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol

3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114629454) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114629454
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCOc1ccc(OCC(O)CNC2CC(O)C2(C)C)cc1
InChIInChI=1S/C16H25NO4/c1-16(2)14(8-15(16)19)17-9-11(18)10-21-13-6-4-12(20-3)5-7-13/h4-7,11,14-15,17-19H,8-10H2,1-3H3
InChIKeyCVQMESNMUPOLAI-UHFFFAOYSA-N
XLogP1.18
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-hydroxy-3-methoxypropyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 112634064
1-[(2-methoxycyclopentyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 62088573
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347
1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 113464600
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-[(2,2-dimethylcyclohexyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 79870605
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
2,2-dimethyl-3-[(2,4,6-trimethoxyphenyl)methylamino]cyclobutan-1-ol
CID 115976609
1-[(2-methylcyclopropyl)amino]-3-(4-methylphenoxy)propan-2-ol
CID 62397928
1-(3,4-dichlorophenoxy)-3-[(2,2-dimethylcyclopropyl)amino]propan-2-ol
CID 61223730
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol (CID 114629454) is 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol is COc1ccc(OCC(O)CNC2CC(O)C2(C)C)cc1.
What is the InChIKey of 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is CVQMESNMUPOLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2)14(8-15(16)19)17-9-11(18)10-21-13-6-4-12(20-3)5-7-13/h4-7,11,14-15,17-19H,8-10H2,1-3H3.
What are the key properties of 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol?
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114629454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).