2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid

C12H18Cl2N2O4 — CID 51030995

IUPAC2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.NCCNCCO
InChIInChI=1S/C8H6Cl2O3.C4H12N2O/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-1-2-6-3-4-7/h2-3H,1H3,(H,11,12);6-7H,1-5H2
InChIKeyNTRWZIZHUNBEKV-UHFFFAOYSA-N
MW325.19 g/mol
LogP1.23
Rot. Bonds6

About 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid

2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid (PubChem CID 51030995) has the molecular formula C12H18Cl2N2O4 and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid
PubChem CID51030995
Molecular FormulaC12H18Cl2N2O4
Molecular Weight325.19 g/mol
Exact Mass324.06
IUPAC Name2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.NCCNCCO
InChIInChI=1S/C8H6Cl2O3.C4H12N2O/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-1-2-6-3-4-7/h2-3H,1H3,(H,11,12);6-7H,1-5H2
InChIKeyNTRWZIZHUNBEKV-UHFFFAOYSA-N
XLogP1.23
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
2-[(3,6-dichloro-2-methoxybenzoyl)amino]oxyacetic acid
CID 14097342
3,6-dichloro-2-methoxybenzoic acid;N,N-dihexylhexan-1-amine
CID 137405087
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
6-chloro-3-hydroxy-2-methoxybenzoic acid
CID 117291132
potassium;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;3,6-dichloro-2-methoxybenzoic acid;2-(phosphonomethylamino)acetate
CID 72694241
3-amino-2,5-dichlorobenzoic acid;3,6-dichloro-2-methoxybenzoic acid
CID 23168481
2-(2-aminoethoxy)ethyl 3,6-dichloro-2-methoxybenzoate
CID 68783214
CID 173081890
CID 173081890
1-(3,6-dichloro-2-methoxyphenyl)propan-1-one
CID 123946716
3-amino-1-(6-chloro-3-hydroxy-2-methoxyphenyl)propan-1-one
CID 117331388
3,6-dichloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methoxybenzamide
CID 110287800

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid (CID 51030995) is 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)ccc(Cl)c1C(=O)O.NCCNCCO.
What is the InChIKey of 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is NTRWZIZHUNBEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3.C4H12N2O/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;5-1-2-6-3-4-7/h2-3H,1H3,(H,11,12);6-7H,1-5H2.
What are the key properties of 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid?
2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 325.19 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethanol;3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 51030995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).