2-[N-(3-aminopropyl)-4-methylanilino]acetic acid

C12H18N2O2 — CID 63654241

IUPAC2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CCCN)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-10-3-5-11(6-4-10)14(8-2-7-13)9-12(15)16/h3-6H,2,7-9,13H2,1H3,(H,15,16)
InChIKeySLRJWFAUVQGDRY-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.23
Rot. Bonds6

About 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid

2-[N-(3-aminopropyl)-4-methylanilino]acetic acid (PubChem CID 63654241) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
PubChem CID63654241
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[N-(3-aminopropyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CCCN)CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c1-10-3-5-11(6-4-10)14(8-2-7-13)9-12(15)16/h3-6H,2,7-9,13H2,1H3,(H,15,16)
InChIKeySLRJWFAUVQGDRY-UHFFFAOYSA-N
XLogP1.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-[N-(3-aminopropyl)-4-methylanilino]-N-methyl-N-propan-2-ylacetamide
CID 43136070
2-[N-(3-aminopropyl)-4-methylanilino]-N-propan-2-ylacetamide
CID 43318743
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
2-(N-[3-(dimethylamino)-3-oxopropyl]-4-methylanilino)acetic acid
CID 54879046
2-[4-methyl-N-(2-pyridin-4-ylethyl)anilino]acetic acid
CID 60891884
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
N'-(4-methylphenyl)-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 43136052
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid (CID 63654241) is 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid is Cc1ccc(N(CCCN)CC(=O)O)cc1.
What is the InChIKey of 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid?
The InChIKey is SLRJWFAUVQGDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10-3-5-11(6-4-10)14(8-2-7-13)9-12(15)16/h3-6H,2,7-9,13H2,1H3,(H,15,16).
What are the key properties of 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid?
2-[N-(3-aminopropyl)-4-methylanilino]acetic acid has a molecular weight of 222.29 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-aminopropyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 63654241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).