1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol

C18H29NO4 — CID 2465

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IUPAC1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
InChIInChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
InChIKeyAKLNLVOZXMQGSI-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.37
Rot. Bonds8

About 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol

1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol (PubChem CID 2465) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol
PubChem CID2465
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol
SMILESCC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
InChIInChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
InChIKeyAKLNLVOZXMQGSI-UHFFFAOYSA-N
XLogP2.37
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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H-9/64
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(+-)-Moprolol
CID 71213
(-)-Moprolol
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Cetamolol
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Des O-isopropyl Bisoprolol
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Cicloprolol
CID 146294

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol (CID 2465) is 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol is CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol?
The InChIKey is AKLNLVOZXMQGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol is sourced from PubChem (CID 2465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).