2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid

C17H28N2O3 — CID 84748733

IUPAC2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
SMILESCCCCN(CC)c1ccc(CNCC(=O)O)cc1OCC
InChIInChI=1S/C17H28N2O3/c1-4-7-10-19(5-2)15-9-8-14(11-16(15)22-6-3)12-18-13-17(20)21/h8-9,11,18H,4-7,10,12-13H2,1-3H3,(H,20,21)
InChIKeyKSAWUHXFUIKUGL-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.89
Rot. Bonds11

About 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid

2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid (PubChem CID 84748733) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
PubChem CID84748733
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid
SMILESCCCCN(CC)c1ccc(CNCC(=O)O)cc1OCC
InChIInChI=1S/C17H28N2O3/c1-4-7-10-19(5-2)15-9-8-14(11-16(15)22-6-3)12-18-13-17(20)21/h8-9,11,18H,4-7,10,12-13H2,1-3H3,(H,20,21)
InChIKeyKSAWUHXFUIKUGL-UHFFFAOYSA-N
XLogP2.89
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-ethoxy-N-ethyl-4-(methylaminomethyl)aniline
CID 84754802
3-[[4-[butyl(ethyl)amino]-3-methoxyphenyl]methylamino]propanoic acid
CID 84754298
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
N-butyl-2-ethoxy-N-ethyl-4-[(propan-2-ylamino)methyl]aniline
CID 84748737
2-[[4-[ethyl(2-hydroxyethyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750410
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
N-[2-[[4-(diethylamino)-3-ethoxyphenyl]methylamino]ethyl]acetamide
CID 84749361
2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
N-butyl-2-ethoxy-N-methyl-4-(propylaminomethyl)aniline
CID 84749591
2-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]acetic acid
CID 84749434
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid (CID 84748733) is 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid is CCCCN(CC)c1ccc(CNCC(=O)O)cc1OCC.
What is the InChIKey of 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid?
The InChIKey is KSAWUHXFUIKUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-7-10-19(5-2)15-9-8-14(11-16(15)22-6-3)12-18-13-17(20)21/h8-9,11,18H,4-7,10,12-13H2,1-3H3,(H,20,21).
What are the key properties of 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid?
2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid has a molecular weight of 308.42 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[butyl(ethyl)amino]-3-ethoxyphenyl]methylamino]acetic acid is sourced from PubChem (CID 84748733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).