[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate

C16H31NO4 — CID 140578719

IUPAC[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate
SMILESCCC(=O)OCC1CCC(OCC(O)CNC(C)C)CC1
InChIInChI=1S/C16H31NO4/c1-4-16(19)21-10-13-5-7-15(8-6-13)20-11-14(18)9-17-12(2)3/h12-15,17-18H,4-11H2,1-3H3
InChIKeyNVNIOHCEGVAXCB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.87
Rot. Bonds9

About [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate

[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate (PubChem CID 140578719) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate
PubChem CID140578719
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate
SMILESCCC(=O)OCC1CCC(OCC(O)CNC(C)C)CC1
InChIInChI=1S/C16H31NO4/c1-4-16(19)21-10-13-5-7-15(8-6-13)20-11-14(18)9-17-12(2)3/h12-15,17-18H,4-11H2,1-3H3
InChIKeyNVNIOHCEGVAXCB-UHFFFAOYSA-N
XLogP1.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate?
The IUPAC name of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate (CID 140578719) is [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate.
What is the SMILES notation for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate?
The canonical SMILES for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate is CCC(=O)OCC1CCC(OCC(O)CNC(C)C)CC1.
What is the InChIKey of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate?
The InChIKey is NVNIOHCEGVAXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-4-16(19)21-10-13-5-7-15(8-6-13)20-11-14(18)9-17-12(2)3/h12-15,17-18H,4-11H2,1-3H3.
What are the key properties of [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate?
[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate has a molecular weight of 301.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-(propan-2-ylamino)propoxy]cyclohexyl]methyl propanoate is sourced from PubChem (CID 140578719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).