1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol

C20H35NO3 — CID 70331967

IUPAC1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C20H35NO3/c1-3-5-9-18(4-2)16-24-17-20(23)15-21(12-13-22)14-19-10-7-6-8-11-19/h6-8,10-11,18,20,22-23H,3-5,9,12-17H2,1-2H3
InChIKeySCBKAXLZFJBCTI-UHFFFAOYSA-N
MW337.50 g/mol
LogP3.07
Rot. Bonds14

About 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol

1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol (PubChem CID 70331967) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol
PubChem CID70331967
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol
SMILESCCCCC(CC)COCC(O)CN(CCO)Cc1ccccc1
InChIInChI=1S/C20H35NO3/c1-3-5-9-18(4-2)16-24-17-20(23)15-21(12-13-22)14-19-10-7-6-8-11-19/h6-8,10-11,18,20,22-23H,3-5,9,12-17H2,1-2H3
InChIKeySCBKAXLZFJBCTI-UHFFFAOYSA-N
XLogP3.07
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol?
The IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol (CID 70331967) is 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol is CCCCC(CC)COCC(O)CN(CCO)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol?
The InChIKey is SCBKAXLZFJBCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-3-5-9-18(4-2)16-24-17-20(23)15-21(12-13-22)14-19-10-7-6-8-11-19/h6-8,10-11,18,20,22-23H,3-5,9,12-17H2,1-2H3.
What are the key properties of 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol?
1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol has a molecular weight of 337.50 g/mol, XLogP of 3.07, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2-hydroxyethyl)amino]-3-(2-ethylhexoxy)propan-2-ol is sourced from PubChem (CID 70331967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).