3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid

C16H26N2O3 — CID 84749807

IUPAC3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
SMILESCCOc1cc(CNC(C)C)ccc1N(C)CCC(=O)O
InChIInChI=1S/C16H26N2O3/c1-5-21-15-10-13(11-17-12(2)3)6-7-14(15)18(4)9-8-16(19)20/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,19,20)
InChIKeyBVOJVAGYZNQAHA-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.49
Rot. Bonds9

About 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid

3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid (PubChem CID 84749807) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
PubChem CID84749807
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
SMILESCCOc1cc(CNC(C)C)ccc1N(C)CCC(=O)O
InChIInChI=1S/C16H26N2O3/c1-5-21-15-10-13(11-17-12(2)3)6-7-14(15)18(4)9-8-16(19)20/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,19,20)
InChIKeyBVOJVAGYZNQAHA-UHFFFAOYSA-N
XLogP2.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.49
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

3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
CID 84754705
2-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]acetic acid
CID 84749434
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
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
N-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]propan-2-amine
CID 43278203
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
CID 84754015

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The IUPAC name of 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid (CID 84749807) is 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid is CCOc1cc(CNC(C)C)ccc1N(C)CCC(=O)O.
What is the InChIKey of 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
The InChIKey is BVOJVAGYZNQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-21-15-10-13(11-17-12(2)3)6-7-14(15)18(4)9-8-16(19)20/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid?
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid has a molecular weight of 294.40 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid is sourced from PubChem (CID 84749807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).