N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate

C19H33NO3 — CID 155594508

IUPACN-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
SMILESCCCCC(CCC)OC(=O)C(CO)c1ccccc1.CNC
InChIInChI=1S/C17H26O3.C2H7N/c1-3-5-12-15(9-4-2)20-17(19)16(13-18)14-10-7-6-8-11-14;1-3-2/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3;3H,1-2H3
InChIKeyJBXJFSIKMAXPKO-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.50
Rot. Bonds9

About N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate

N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate (PubChem CID 155594508) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound NameN-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
PubChem CID155594508
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC NameN-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate
SMILESCCCCC(CCC)OC(=O)C(CO)c1ccccc1.CNC
InChIInChI=1S/C17H26O3.C2H7N/c1-3-5-12-15(9-4-2)20-17(19)16(13-18)14-10-7-6-8-11-14;1-3-2/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3;3H,1-2H3
InChIKeyJBXJFSIKMAXPKO-UHFFFAOYSA-N
XLogP3.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
(3-octan-4-yloxy-3-oxo-2-phenylpropyl) 6-sulfanyloctanoate
CID 155594506
hexane;[(E)-1-hydroxy-2,6-dimethylhept-1-en-4-yl] 3-hydroxy-2-phenylpropanoate
CID 144624388
(4R)-4-[(2R)-2-phenylpropanoyl]oxydodecanoic acid
CID 91206405
butan-2-one;N-methyl-2-phenylhexanamide
CID 143353676
propan-2-yl 2-phenylheptanoate
CID 11075819
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
3-hydroxy-N-methyl-2-phenylpropanamide
CID 13215111
methyl 2-phenylheptanoate
CID 143443478
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
N-ethoxy-3-hydroxy-2-phenylpropanamide
CID 121218721

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate?
The IUPAC name of N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate (CID 155594508) is N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate is CCCCC(CCC)OC(=O)C(CO)c1ccccc1.CNC.
What is the InChIKey of N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate?
The InChIKey is JBXJFSIKMAXPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C2H7N/c1-3-5-12-15(9-4-2)20-17(19)16(13-18)14-10-7-6-8-11-14;1-3-2/h6-8,10-11,15-16,18H,3-5,9,12-13H2,1-2H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate?
N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate has a molecular weight of 323.48 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;octan-4-yl 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 155594508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).