2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid

C16H26N2O4 — CID 84750410

IUPAC2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
SMILESCCN(CCO)c1ccc(CNCC(=O)O)cc1OC(C)C
InChIInChI=1S/C16H26N2O4/c1-4-18(7-8-19)14-6-5-13(10-17-11-16(20)21)9-15(14)22-12(2)3/h5-6,9,12,17,19H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyOJUYJIYNFPBTES-UHFFFAOYSA-N
MW310.39 g/mol
LogP1.47
Rot. Bonds10

About 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid

2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid (PubChem CID 84750410) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
PubChem CID84750410
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
SMILESCCN(CCO)c1ccc(CNCC(=O)O)cc1OC(C)C
InChIInChI=1S/C16H26N2O4/c1-4-18(7-8-19)14-6-5-13(10-17-11-16(20)21)9-15(14)22-12(2)3/h5-6,9,12,17,19H,4,7-8,10-11H2,1-3H3,(H,20,21)
InChIKeyOJUYJIYNFPBTES-UHFFFAOYSA-N
XLogP1.47
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-(ethylaminomethyl)-2-propan-2-yloxyanilino]ethanol
CID 84750416
2-[N-ethyl-4-[(2-methoxyethylamino)methyl]-2-propan-2-yloxyanilino]ethanol
CID 84750420
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
N,N-diethyl-4-(ethylaminomethyl)-2-propan-2-yloxyaniline
CID 84750453
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
CID 84748733
2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
2-[4-[[3-(dimethylamino)propylamino]methyl]-N-ethyl-2-methoxyanilino]ethanol
CID 84754460
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
N-benzyl-N-ethyl-4-(methylaminomethyl)-2-propan-2-yloxyaniline
CID 84750306

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid (CID 84750410) is 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid is CCN(CCO)c1ccc(CNCC(=O)O)cc1OC(C)C.
What is the InChIKey of 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
The InChIKey is OJUYJIYNFPBTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-4-18(7-8-19)14-6-5-13(10-17-11-16(20)21)9-15(14)22-12(2)3/h5-6,9,12,17,19H,4,7-8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid?
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid has a molecular weight of 310.39 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 84750410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).