[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine

C18H28N6O — CID 86574560

IUPAC[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine
SMILESNC(N)c1ccc(NCCOCCNc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H28N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18,23-24H,9-12,19-22H2
InChIKeyHGTPYTCVFCQWHN-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.06
Rot. Bonds10

About [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine

[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine (PubChem CID 86574560) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine
PubChem CID86574560
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine
SMILESNC(N)c1ccc(NCCOCCNc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C18H28N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18,23-24H,9-12,19-22H2
InChIKeyHGTPYTCVFCQWHN-UHFFFAOYSA-N
XLogP1.06
TPSA137.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.46
LogP ≤ 51.06
H-Bond Donors ≤ 56
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)anilino]ethoxy]ethylamino]phenyl]methanediamine?
The IUPAC name of [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine (CID 86574560) is [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine.
What is the SMILES notation for [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine?
The canonical SMILES for [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine is NC(N)c1ccc(NCCOCCNc2ccc(C(N)N)cc2)cc1.
What is the InChIKey of [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine?
The InChIKey is HGTPYTCVFCQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,17-18,23-24H,9-12,19-22H2.
What are the key properties of [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine?
[4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine has a molecular weight of 344.46 g/mol, XLogP of 1.06, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(diaminomethyl)anilino]ethoxy]ethylamino]phenyl]methanediamine is sourced from PubChem (CID 86574560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).