1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol

C20H29NO3 — CID 132585829

IUPAC1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO3/c1-23-18-3-2-4-19(8-18)24-13-17(22)12-21-20-9-14-5-15(10-20)7-16(6-14)11-20/h2-4,8,14-17,21-22H,5-7,9-13H2,1H3
InChIKeyYQKXRKZHJAHCGC-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.99
Rot. Bonds7

About 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol

1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 132585829) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID132585829
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C20H29NO3/c1-23-18-3-2-4-19(8-18)24-13-17(22)12-21-20-9-14-5-15(10-20)7-16(6-14)11-20/h2-4,8,14-17,21-22H,5-7,9-13H2,1H3
InChIKeyYQKXRKZHJAHCGC-UHFFFAOYSA-N
XLogP2.99
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
1-[[1-(hydroxymethyl)cyclopropyl]methylamino]-3-(3-methoxyphenoxy)propan-2-ol
CID 115454816
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
1-(1-adamantylmethylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 4801616
1-(2,2-difluoroethylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 115406734
4-[[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]butan-1-ol
CID 106841822
1-(3-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63964669
1-(1-hydroxypropan-2-ylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 60909725
1-(3-methoxyphenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632231
1-iodo-3-(3-methoxyphenoxy)propan-2-ol
CID 86028408
(2S)-1-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 39826278
1-[(2S)-2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 126454365

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol (CID 132585829) is 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OCC(O)CNC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is YQKXRKZHJAHCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-23-18-3-2-4-19(8-18)24-13-17(22)12-21-20-9-14-5-15(10-20)7-16(6-14)11-20/h2-4,8,14-17,21-22H,5-7,9-13H2,1H3.
What are the key properties of 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol?
1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 331.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 132585829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).