1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol

C15H30N2O3 — CID 124829213

IUPAC1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
SMILESC[C@H]1CN(CC(O)CN2CCCO[C@@H](C)C2)CCCO1
InChIInChI=1S/C15H30N2O3/c1-13-9-16(5-3-7-19-13)11-15(18)12-17-6-4-8-20-14(2)10-17/h13-15,18H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCBLVTADOECZGGK-KBPBESRZSA-N
MW286.42 g/mol
LogP0.57
Rot. Bonds4

About 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol

1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol (PubChem CID 124829213) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
PubChem CID124829213
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
SMILESC[C@H]1CN(CC(O)CN2CCCO[C@@H](C)C2)CCCO1
InChIInChI=1S/C15H30N2O3/c1-13-9-16(5-3-7-19-13)11-15(18)12-17-6-4-8-20-14(2)10-17/h13-15,18H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyCBLVTADOECZGGK-KBPBESRZSA-N
XLogP0.57
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Fluoro-3-(2-methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 130795615
4-Methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,4-oxazepane
CID 54213387
2-(7-Methyl-1,4-oxazepan-4-yl)ethanol;molecular hydrogen
CID 144247250
2-(2-Methyl-1,4-oxazepan-4-yl)ethanol;molecular hydrogen
CID 144551360
6-Methoxy-1,5-diazabicyclo[3.2.2]nonan-3-ol
CID 166682849
3-(2-Methyl-1,4-oxazepan-4-yl)propan-1-ol
CID 62972194
1-(2-Methyl-1,4-oxazepan-4-yl)propan-2-ol
CID 62972196
1-(2-Methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 62972375
4-(2-Methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 62972577
1-(1,4-Oxazepan-4-yl)propan-2-ol
CID 62972742
1-(1,4-Oxazepan-4-yl)butan-2-ol
CID 62972931
4-(1,4-Oxazepan-4-yl)butan-2-ol
CID 62973313

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The IUPAC name of 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol (CID 124829213) is 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol.
What is the SMILES notation for 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The canonical SMILES for 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol is C[C@H]1CN(CC(O)CN2CCCO[C@@H](C)C2)CCCO1.
What is the InChIKey of 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
The InChIKey is CBLVTADOECZGGK-KBPBESRZSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-13-9-16(5-3-7-19-13)11-15(18)12-17-6-4-8-20-14(2)10-17/h13-15,18H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol?
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol has a molecular weight of 286.42 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol is sourced from PubChem (CID 124829213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).