1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

C25H39NO3 — CID 22640802

IUPAC1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CC(C)(C)NCC(O)COCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H39NO3/c1-24(2,11-18-4-6-23(28-3)7-5-18)26-15-22(27)16-29-17-25-12-19-8-20(13-25)10-21(9-19)14-25/h4-7,19-22,26-27H,8-17H2,1-3H3
InChIKeyQDWYREWCSCSYGP-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.20
Rot. Bonds10

About 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (PubChem CID 22640802) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
PubChem CID22640802
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CC(C)(C)NCC(O)COCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H39NO3/c1-24(2,11-18-4-6-23(28-3)7-5-18)26-15-22(27)16-29-17-25-12-19-8-20(13-25)10-21(9-19)14-25/h4-7,19-22,26-27H,8-17H2,1-3H3
InChIKeyQDWYREWCSCSYGP-UHFFFAOYSA-N
XLogP4.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (CID 22640802) is 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is COc1ccc(CC(C)(C)NCC(O)COCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The InChIKey is QDWYREWCSCSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-24(2,11-18-4-6-23(28-3)7-5-18)26-15-22(27)16-29-17-25-12-19-8-20(13-25)10-21(9-19)14-25/h4-7,19-22,26-27H,8-17H2,1-3H3.
What are the key properties of 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol has a molecular weight of 401.59 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 22640802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).