[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine

C19H28N4O2 — CID 59736591

IUPAC[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCCCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C19H28N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11,18-19H,1-3,12-13,20-23H2
InChIKeySTAYMKSALAGMJF-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.15
Rot. Bonds10

About [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine

[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine (PubChem CID 59736591) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine.

Molecular Properties

Compound Name[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine
PubChem CID59736591
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine
SMILESNC(N)c1ccc(OCCCCCOc2ccc(C(N)N)cc2)cc1
InChIInChI=1S/C19H28N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11,18-19H,1-3,12-13,20-23H2
InChIKeySTAYMKSALAGMJF-UHFFFAOYSA-N
XLogP2.15
TPSA122.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 4735
CID 4735
CID 65130
CID 65130
CID 64949
CID 64949
CID 75452
CID 75452
CID 80467
CID 80467
CID 808423
CID 808423
CID 145535
CID 145535
CID 200957
CID 200957
CID 134616
CID 134616
CID 56263
CID 56263
CID 2760343
CID 2760343
CID 47003377
CID 47003377

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine?
The IUPAC name of [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine (CID 59736591) is [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine.
What is the SMILES notation for [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine?
The canonical SMILES for [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine is NC(N)c1ccc(OCCCCCOc2ccc(C(N)N)cc2)cc1.
What is the InChIKey of [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine?
The InChIKey is STAYMKSALAGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11,18-19H,1-3,12-13,20-23H2.
What are the key properties of [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine?
[4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine has a molecular weight of 344.46 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(diaminomethyl)phenoxy]pentoxy]phenyl]methanediamine is sourced from PubChem (CID 59736591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).