4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol

C22H28N4O4 — CID 70265789

IUPAC4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C15H20N4O2.C7H8O2/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5-6(8)3-2-4-7(5)9/h2-5,8-9H,1,6-7,16-19H2;2-4,8-9H,1H3
InChIKeyLDKMFSUDDJIBMU-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.27
Rot. Bonds6

About 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol (PubChem CID 70265789) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
PubChem CID70265789
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1
InChIInChI=1S/C15H20N4O2.C7H8O2/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5-6(8)3-2-4-7(5)9/h2-5,8-9H,1,6-7,16-19H2;2-4,8-9H,1H3
InChIKeyLDKMFSUDDJIBMU-UHFFFAOYSA-N
XLogP3.27
TPSA163.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
2-[2,4-diamino-5-(2-hydroxyethoxy)phenoxy]ethanol;2-methylbenzene-1,3-diol
CID 157050422
4-propoxybenzene-1,3-diamine
CID 69462115
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
4-[6-(2,4-diaminophenoxy)-5-methylhexoxy]benzene-1,3-diamine
CID 20551659
2-(2,4-diaminophenoxy)ethanesulfonic acid
CID 88685601
2,5-diaminophenol;2-methylbenzene-1,3-diamine
CID 161250673
3-(2-amino-4-methylphenoxy)propan-1-ol
CID 43349600
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol?
The IUPAC name of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol (CID 70265789) is 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol.
What is the SMILES notation for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol?
The canonical SMILES for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol is Cc1c(O)cccc1O.Nc1ccc(OCCCOc2ccc(N)cc2N)c(N)c1.
What is the InChIKey of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol?
The InChIKey is LDKMFSUDDJIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.C7H8O2/c16-10-2-4-14(12(18)8-10)20-6-1-7-21-15-5-3-11(17)9-13(15)19;1-5-6(8)3-2-4-7(5)9/h2-5,8-9H,1,6-7,16-19H2;2-4,8-9H,1H3.
What are the key properties of 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol?
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol has a molecular weight of 412.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine;2-methylbenzene-1,3-diol is sourced from PubChem (CID 70265789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).