3-[3-(N-methylanilino)propylamino]butanoic acid

C14H22N2O2 — CID 43536640

IUPAC3-[3-(N-methylanilino)propylamino]butanoic acid
SMILESCC(CC(=O)O)NCCCN(C)c1ccccc1
InChIInChI=1S/C14H22N2O2/c1-12(11-14(17)18)15-9-6-10-16(2)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18)
InChIKeyYGOXXMANGTUNJZ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.97
Rot. Bonds8

About 3-[3-(N-methylanilino)propylamino]butanoic acid

3-[3-(N-methylanilino)propylamino]butanoic acid (PubChem CID 43536640) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[3-(N-methylanilino)propylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(N-methylanilino)propylamino]butanoic acid
PubChem CID43536640
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-[3-(N-methylanilino)propylamino]butanoic acid
SMILESCC(CC(=O)O)NCCCN(C)c1ccccc1
InChIInChI=1S/C14H22N2O2/c1-12(11-14(17)18)15-9-6-10-16(2)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18)
InChIKeyYGOXXMANGTUNJZ-UHFFFAOYSA-N
XLogP1.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-[3-(N-methylanilino)propyl]propane-1,2-diamine
CID 103387090
2-[3-(N-methylanilino)propylamino]-N-propan-2-ylpropanamide
CID 43089243
3-amino-N-[3-(N-methylanilino)propyl]butanamide
CID 60835666
2-[3-(N-methylanilino)propylamino]-N-(methylcarbamoyl)propanamide
CID 43089232
N-(2-methoxyethyl)-2-[3-(N-methylanilino)propylamino]propanamide
CID 43089244
5-[3-(N-methylanilino)propylamino]pentanoic acid
CID 103232553
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
N-(1-cyclopropylethyl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 43192316
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-[2-(N-methylanilino)ethyl]-4-(propan-2-ylamino)butanamide
CID 61259926
2-amino-N-[3-(N-methylanilino)propyl]butanediamide
CID 60848085
3-[1-[3-(N-methylanilino)propylamino]ethyl]phenol
CID 43192320

Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-methylanilino)propylamino]butanoic acid?
The IUPAC name of 3-[3-(N-methylanilino)propylamino]butanoic acid (CID 43536640) is 3-[3-(N-methylanilino)propylamino]butanoic acid.
What is the SMILES notation for 3-[3-(N-methylanilino)propylamino]butanoic acid?
The canonical SMILES for 3-[3-(N-methylanilino)propylamino]butanoic acid is CC(CC(=O)O)NCCCN(C)c1ccccc1.
What is the InChIKey of 3-[3-(N-methylanilino)propylamino]butanoic acid?
The InChIKey is YGOXXMANGTUNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-12(11-14(17)18)15-9-6-10-16(2)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(N-methylanilino)propylamino]butanoic acid?
3-[3-(N-methylanilino)propylamino]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-methylanilino)propylamino]butanoic acid is sourced from PubChem (CID 43536640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).