3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid

C16H26N2O3 — CID 84754705

IUPAC3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
SMILESCCC(C)NCc1ccc(N(C)CCC(=O)O)c(OC)c1
InChIInChI=1S/C16H26N2O3/c1-5-12(2)17-11-13-6-7-14(15(10-13)21-4)18(3)9-8-16(19)20/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,19,20)
InChIKeyTWQXITFCWTZQNK-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.49
Rot. Bonds9

About 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid

3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid (PubChem CID 84754705) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
PubChem CID84754705
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid
SMILESCCC(C)NCc1ccc(N(C)CCC(=O)O)c(OC)c1
InChIInChI=1S/C16H26N2O3/c1-5-12(2)17-11-13-6-7-14(15(10-13)21-4)18(3)9-8-16(19)20/h6-7,10,12,17H,5,8-9,11H2,1-4H3,(H,19,20)
InChIKeyTWQXITFCWTZQNK-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-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
N-[(3,4-dimethoxyphenyl)methyl]butan-2-amine
CID 4717032
3-[2-ethoxy-4-(ethylaminomethyl)-N-methylanilino]propanoic acid
CID 84749809
3-[N-ethyl-2-methoxy-4-(methylaminomethyl)anilino]propanoic acid
CID 84754729
3-[N-methyl-2-propan-2-yloxy-4-[(prop-2-enylamino)methyl]anilino]propanoic acid
CID 84750659
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
2-[4-[[[(2R)-butan-2-yl]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 94458976
2-[[4-[butyl(methyl)amino]-3-propan-2-yloxyphenyl]methylamino]acetic acid
CID 84750589
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521188

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid?
The IUPAC name of 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid (CID 84754705) is 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid.
What is the SMILES notation for 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid?
The canonical SMILES for 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid is CCC(C)NCc1ccc(N(C)CCC(=O)O)c(OC)c1.
What is the InChIKey of 3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid?
The InChIKey is TWQXITFCWTZQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-12(2)17-11-13-6-7-14(15(10-13)21-4)18(3)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-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid?
3-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]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-[4-[(butan-2-ylamino)methyl]-2-methoxy-N-methylanilino]propanoic acid is sourced from PubChem (CID 84754705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).