1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate

C25H37NO4 — CID 14208878

IUPAC1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H37NO4/c1-17(2)26-14-22(27)15-29-23-5-3-18(4-6-23)10-24(28)30-16-25-11-19-7-20(12-25)9-21(8-19)13-25/h3-6,17,19-22,26-27H,7-16H2,1-2H3
InChIKeyYSIUGVQECHLPDW-UHFFFAOYSA-N
MW415.57 g/mol
LogP3.73
Rot. Bonds10

About 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate

1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate (PubChem CID 14208878) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
PubChem CID14208878
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H37NO4/c1-17(2)26-14-22(27)15-29-23-5-3-18(4-6-23)10-24(28)30-16-25-11-19-7-20(12-25)9-21(8-19)13-25/h3-6,17,19-22,26-27H,7-16H2,1-2H3
InChIKeyYSIUGVQECHLPDW-UHFFFAOYSA-N
XLogP3.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
propyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 13040903
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The IUPAC name of 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate (CID 14208878) is 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate.
What is the SMILES notation for 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The canonical SMILES for 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate is CC(C)NCC(O)COc1ccc(CC(=O)OCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
The InChIKey is YSIUGVQECHLPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-17(2)26-14-22(27)15-29-23-5-3-18(4-6-23)10-24(28)30-16-25-11-19-7-20(12-25)9-21(8-19)13-25/h3-6,17,19-22,26-27H,7-16H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate?
1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate has a molecular weight of 415.57 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate is sourced from PubChem (CID 14208878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).