2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride

C15H21Cl2N3O3 — CID 67746421

IUPAC2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride
SMILESCNc1ccccc1.Cl.Cl.Nc1ccc(OCC(=O)O)c(N)c1
InChIInChI=1S/C8H10N2O3.C7H9N.2ClH/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-8-7-5-3-2-4-6-7;;/h1-3H,4,9-10H2,(H,11,12);2-6,8H,1H3;2*1H
InChIKeyAXRAXXXHNAGDBE-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.89
Rot. Bonds4

About 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride

2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride (PubChem CID 67746421) has the molecular formula C15H21Cl2N3O3 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride.

Molecular Properties

Compound Name2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride
PubChem CID67746421
Molecular FormulaC15H21Cl2N3O3
Molecular Weight362.26 g/mol
Exact Mass361.10
IUPAC Name2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride
SMILESCNc1ccccc1.Cl.Cl.Nc1ccc(OCC(=O)O)c(N)c1
InChIInChI=1S/C8H10N2O3.C7H9N.2ClH/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-8-7-5-3-2-4-6-7;;/h1-3H,4,9-10H2,(H,11,12);2-6,8H,1H3;2*1H
InChIKeyAXRAXXXHNAGDBE-UHFFFAOYSA-N
XLogP2.89
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
CID 131854846
CID 131854846
2-[2-amino-4-(benzenesulfonyl)phenoxy]-N-phenylacetamide
CID 54424700
2-[2-amino-5-(methylaminomethyl)phenoxy]acetic acid
CID 88996156
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
2-(2,4-diaminophenoxy)acetamide;2-(2,4-diaminophenoxy)acetic acid;2-(2,4-diaminophenoxy)ethanol;4-ethoxybenzene-1,3-diamine;4-methoxybenzene-1,3-diamine;5-methoxybenzene-1,3-diamine
CID 158870975
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
2-[2-[(3-aminobenzoyl)amino]phenoxy]acetic acid
CID 63746700
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
2-[2-(methylcarbamoyl)phenoxy]acetic acid
CID 3026256

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride?
The IUPAC name of 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride (CID 67746421) is 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride.
What is the SMILES notation for 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride?
The canonical SMILES for 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride is CNc1ccccc1.Cl.Cl.Nc1ccc(OCC(=O)O)c(N)c1.
What is the InChIKey of 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride?
The InChIKey is AXRAXXXHNAGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3.C7H9N.2ClH/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-8-7-5-3-2-4-6-7;;/h1-3H,4,9-10H2,(H,11,12);2-6,8H,1H3;2*1H.
What are the key properties of 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride?
2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride has a molecular weight of 362.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride is sourced from PubChem (CID 67746421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).