2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine

C13H16N4O — CID 57055937

IUPAC2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
SMILESNc1ccc(OCc2cc(N)ccc2N)c(N)c1
InChIInChI=1S/C13H16N4O/c14-9-1-3-11(16)8(5-9)7-18-13-4-2-10(15)6-12(13)17/h1-6H,7,14-17H2
InChIKeyRXQNAKOCSLTQAO-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.59
Rot. Bonds3

About 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine

2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine (PubChem CID 57055937) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
PubChem CID57055937
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine
SMILESNc1ccc(OCc2cc(N)ccc2N)c(N)c1
InChIInChI=1S/C13H16N4O/c14-9-1-3-11(16)8(5-9)7-18-13-4-2-10(15)6-12(13)17/h1-6H,7,14-17H2
InChIKeyRXQNAKOCSLTQAO-UHFFFAOYSA-N
XLogP1.59
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.59
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

4-[(2-fluorophenyl)methoxy]benzene-1,3-diamine
CID 142729124
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
2-[[2-[(2,5-diaminophenoxy)methyl]phenyl]methoxy]benzene-1,4-diamine
CID 10132592
4-propoxybenzene-1,3-diamine
CID 69462115
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
4-(pyridin-3-ylmethoxy)benzene-1,3-diamine
CID 89082993
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
2-[[4-(4-ethylphenyl)phenoxy]methyl]benzene-1,4-diamine
CID 58289288
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
2-(2,5-diaminophenyl)ethanol
CID 160672831
4-(2,3-dihydropyridin-5-ylmethoxy)benzene-1,3-diamine
CID 143962913

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine?
The IUPAC name of 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine (CID 57055937) is 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine is Nc1ccc(OCc2cc(N)ccc2N)c(N)c1.
What is the InChIKey of 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine?
The InChIKey is RXQNAKOCSLTQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c14-9-1-3-11(16)8(5-9)7-18-13-4-2-10(15)6-12(13)17/h1-6H,7,14-17H2.
What are the key properties of 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine?
2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine has a molecular weight of 244.30 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-diaminophenoxy)methyl]benzene-1,4-diamine is sourced from PubChem (CID 57055937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).