4-[benzyl(ethyl)amino]butane-1,3-diol

C13H21NO2 — CID 142177129

IUPAC4-[benzyl(ethyl)amino]butane-1,3-diol
SMILESCCN(Cc1ccccc1)CC(O)CCO
InChIInChI=1S/C13H21NO2/c1-2-14(11-13(16)8-9-15)10-12-6-4-3-5-7-12/h3-7,13,15-16H,2,8-11H2,1H3
InChIKeyZEAUVRYHOULNDN-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.25
Rot. Bonds7

About 4-[benzyl(ethyl)amino]butane-1,3-diol

4-[benzyl(ethyl)amino]butane-1,3-diol (PubChem CID 142177129) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-[benzyl(ethyl)amino]butane-1,3-diol.

Molecular Properties

Compound Name4-[benzyl(ethyl)amino]butane-1,3-diol
PubChem CID142177129
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-[benzyl(ethyl)amino]butane-1,3-diol
SMILESCCN(Cc1ccccc1)CC(O)CCO
InChIInChI=1S/C13H21NO2/c1-2-14(11-13(16)8-9-15)10-12-6-4-3-5-7-12/h3-7,13,15-16H,2,8-11H2,1H3
InChIKeyZEAUVRYHOULNDN-UHFFFAOYSA-N
XLogP1.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-[benzyl(2-hydroxyethyl)amino]heptane-1,6-diol
CID 54202993
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727
1-[benzyl-(3-fluoro-2-hydroxypropyl)amino]-3-fluoropropan-2-ol
CID 18985341
1-[benzyl(2-methoxyethyl)amino]pentan-2-ol
CID 24713640
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
2-[benzyl(ethyl)amino]-1-pyridin-4-ylethanol
CID 112501695
N-benzyl-N-ethylethanamine;ethene
CID 174895763
N-benzyl-N-ethylethanamine;methanethiol
CID 142975470
N'-benzyl-N'-ethyl-1-phenylethane-1,2-diamine
CID 43126115
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)amino]butane-1,3-diol?
The IUPAC name of 4-[benzyl(ethyl)amino]butane-1,3-diol (CID 142177129) is 4-[benzyl(ethyl)amino]butane-1,3-diol.
What is the SMILES notation for 4-[benzyl(ethyl)amino]butane-1,3-diol?
The canonical SMILES for 4-[benzyl(ethyl)amino]butane-1,3-diol is CCN(Cc1ccccc1)CC(O)CCO.
What is the InChIKey of 4-[benzyl(ethyl)amino]butane-1,3-diol?
The InChIKey is ZEAUVRYHOULNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-14(11-13(16)8-9-15)10-12-6-4-3-5-7-12/h3-7,13,15-16H,2,8-11H2,1H3.
What are the key properties of 4-[benzyl(ethyl)amino]butane-1,3-diol?
4-[benzyl(ethyl)amino]butane-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(ethyl)amino]butane-1,3-diol is sourced from PubChem (CID 142177129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).