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

C46H65N13O10 — CID 158870975

IUPAC2-(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
SMILESCCOc1ccc(N)cc1N.COc1cc(N)cc(N)c1.COc1ccc(N)cc1N.NC(=O)COc1ccc(N)cc1N.Nc1ccc(OCC(=O)O)c(N)c1.Nc1ccc(OCCO)c(N)c1
InChIInChI=1S/C8H11N3O2.C8H10N2O3.C8H12N2O2.C8H12N2O.2C7H10N2O/c2*9-5-1-2-7(6(10)3-5)13-4-8(11)12;9-6-1-2-8(7(10)5-6)12-4-3-11;1-2-11-8-4-3-6(9)5-7(8)10;1-10-7-3-5(8)2-6(9)4-7;1-10-7-3-2-5(8)4-6(7)9/h1-3H,4,9-10H2,(H2,11,12);1-3H,4,9-10H2,(H,11,12);1-2,5,11H,3-4,9-10H2;3-5H,2,9-10H2,1H3;2*2-4H,8-9H2,1H3
InChIKeyJBVKOLMTYNKHLT-UHFFFAOYSA-N
MW960.11 g/mol
LogP3.22
Rot. Bonds13

About 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

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 (PubChem CID 158870975) has the molecular formula C46H65N13O10 and a molecular weight of 960.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158870975
Molecular FormulaC46H65N13O10
Molecular Weight960.11 g/mol
Exact Mass959.50
IUPAC Name2-(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
SMILESCCOc1ccc(N)cc1N.COc1cc(N)cc(N)c1.COc1ccc(N)cc1N.NC(=O)COc1ccc(N)cc1N.Nc1ccc(OCC(=O)O)c(N)c1.Nc1ccc(OCCO)c(N)c1
InChIInChI=1S/C8H11N3O2.C8H10N2O3.C8H12N2O2.C8H12N2O.2C7H10N2O/c2*9-5-1-2-7(6(10)3-5)13-4-8(11)12;9-6-1-2-8(7(10)5-6)12-4-3-11;1-2-11-8-4-3-6(9)5-7(8)10;1-10-7-3-5(8)2-6(9)4-7;1-10-7-3-2-5(8)4-6(7)9/h1-3H,4,9-10H2,(H2,11,12);1-3H,4,9-10H2,(H,11,12);1-2,5,11H,3-4,9-10H2;3-5H,2,9-10H2,1H3;2*2-4H,8-9H2,1H3
InChIKeyJBVKOLMTYNKHLT-UHFFFAOYSA-N
XLogP3.22
TPSA468.24 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.11
LogP ≤ 53.22
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(5-amino-2-methoxyphenoxy)acetic acid
CID 59419305
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
3-(5-amino-2-methoxyphenoxy)propanoic acid
CID 63948669
2-(2,4-diaminophenoxy)acetic acid;N-methylaniline;dihydrochloride
CID 67746421
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
4-propoxybenzene-1,3-diamine
CID 69462115
ethyl 2-[5-amino-2-[2-(4-methoxyphenoxy)ethoxy]phenoxy]acetate
CID 59442207
2-(2-amino-4-methoxyphenoxy)-N,N-dimethylacetamide
CID 16771171
2-(4-amino-2-chlorophenoxy)acetamide
CID 16790617
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(N)cc1N.COc1cc(N)cc(N)c1.COc1ccc(N)cc1N.NC(=O)COc1ccc(N)cc1N.Nc1ccc(OCC(=O)O)c(N)c1.Nc1ccc(OCCO)c(N)c1.
What is the InChIKey of 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?
The InChIKey is JBVKOLMTYNKHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.C8H10N2O3.C8H12N2O2.C8H12N2O.2C7H10N2O/c2*9-5-1-2-7(6(10)3-5)13-4-8(11)12;9-6-1-2-8(7(10)5-6)12-4-3-11;1-2-11-8-4-3-6(9)5-7(8)10;1-10-7-3-5(8)2-6(9)4-7;1-10-7-3-2-5(8)4-6(7)9/h1-3H,4,9-10H2,(H2,11,12);1-3H,4,9-10H2,(H,11,12);1-2,5,11H,3-4,9-10H2;3-5H,2,9-10H2,1H3;2*2-4H,8-9H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 960.11 g/mol, XLogP of 3.22, 13 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158870975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).