[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine

C20H32N6O — CID 122182338

IUPAC[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine
SMILESCN(CCOCCN(C)c1ccc(C(N)N)cc1)c1ccc(C(N)N)cc1
InChIInChI=1S/C20H32N6O/c1-25(17-7-3-15(4-8-17)19(21)22)11-13-27-14-12-26(2)18-9-5-16(6-10-18)20(23)24/h3-10,19-20H,11-14,21-24H2,1-2H3
InChIKeyTXQMOIXYKLUYQE-UHFFFAOYSA-N
MW372.52 g/mol
LogP1.11
Rot. Bonds10

About [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine

[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine (PubChem CID 122182338) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine
PubChem CID122182338
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine
SMILESCN(CCOCCN(C)c1ccc(C(N)N)cc1)c1ccc(C(N)N)cc1
InChIInChI=1S/C20H32N6O/c1-25(17-7-3-15(4-8-17)19(21)22)11-13-27-14-12-26(2)18-9-5-16(6-10-18)20(23)24/h3-10,19-20H,11-14,21-24H2,1-2H3
InChIKeyTXQMOIXYKLUYQE-UHFFFAOYSA-N
XLogP1.11
TPSA119.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine?
The IUPAC name of [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine (CID 122182338) is [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine.
What is the SMILES notation for [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine?
The canonical SMILES for [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine is CN(CCOCCN(C)c1ccc(C(N)N)cc1)c1ccc(C(N)N)cc1.
What is the InChIKey of [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine?
The InChIKey is TXQMOIXYKLUYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-25(17-7-3-15(4-8-17)19(21)22)11-13-27-14-12-26(2)18-9-5-16(6-10-18)20(23)24/h3-10,19-20H,11-14,21-24H2,1-2H3.
What are the key properties of [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine?
[4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine has a molecular weight of 372.52 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(diaminomethyl)-N-methylanilino]ethoxy]ethyl-methylamino]phenyl]methanediamine is sourced from PubChem (CID 122182338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).