3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate

C17H28N2O3 — CID 122189543

IUPAC3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
SMILESCC(CCOC(=O)N(C)C)N(C)CC(O)Cc1ccccc1
InChIInChI=1S/C17H28N2O3/c1-14(10-11-22-17(21)18(2)3)19(4)13-16(20)12-15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3
InChIKeyPXCIIAJSUSWLSD-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.00
Rot. Bonds8

About 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate

3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate (PubChem CID 122189543) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
PubChem CID122189543
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate
SMILESCC(CCOC(=O)N(C)C)N(C)CC(O)Cc1ccccc1
InChIInChI=1S/C17H28N2O3/c1-14(10-11-22-17(21)18(2)3)19(4)13-16(20)12-15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3
InChIKeyPXCIIAJSUSWLSD-UHFFFAOYSA-N
XLogP2.00
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate?
The IUPAC name of 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate (CID 122189543) is 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate.
What is the SMILES notation for 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate?
The canonical SMILES for 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate is CC(CCOC(=O)N(C)C)N(C)CC(O)Cc1ccccc1.
What is the InChIKey of 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate?
The InChIKey is PXCIIAJSUSWLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-14(10-11-22-17(21)18(2)3)19(4)13-16(20)12-15-8-6-5-7-9-15/h5-9,14,16,20H,10-13H2,1-4H3.
What are the key properties of 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate?
3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate has a molecular weight of 308.42 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-phenylpropyl)-methylamino]butyl N,N-dimethylcarbamate is sourced from PubChem (CID 122189543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).