2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol

C18H24N2O2 — CID 12049163

IUPAC2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCNCc1ccccc1O
InChIInChI=1S/C18H24N2O2/c21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22/h1-4,7-10,19-22H,5-6,11-14H2
InChIKeyAVYDEJXAPPCWJC-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.76
Rot. Bonds9

About 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol

2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol (PubChem CID 12049163) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol
PubChem CID12049163
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol
SMILESOc1ccccc1CNCCCCNCc1ccccc1O
InChIInChI=1S/C18H24N2O2/c21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22/h1-4,7-10,19-22H,5-6,11-14H2
InChIKeyAVYDEJXAPPCWJC-UHFFFAOYSA-N
XLogP2.76
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol?
The IUPAC name of 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol (CID 12049163) is 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol.
What is the SMILES notation for 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol?
The canonical SMILES for 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol is Oc1ccccc1CNCCCCNCc1ccccc1O.
What is the InChIKey of 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol?
The InChIKey is AVYDEJXAPPCWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-17-9-3-1-7-15(17)13-19-11-5-6-12-20-14-16-8-2-4-10-18(16)22/h1-4,7-10,19-22H,5-6,11-14H2.
What are the key properties of 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol?
2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol has a molecular weight of 300.40 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxyphenyl)methylamino]butylamino]methyl]phenol is sourced from PubChem (CID 12049163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).