4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol

C21H29ClN2O — CID 44534645

IUPAC4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H29ClN2O/c1-17-14-19(8-11-21(17)25)16-24-13-5-3-2-4-12-23-15-18-6-9-20(22)10-7-18/h6-11,14,23-25H,2-5,12-13,15-16H2,1H3
InChIKeyPICUHPFQAUVYCE-UHFFFAOYSA-N
MW360.93 g/mol
LogP4.79
Rot. Bonds11

About 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol

4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol (PubChem CID 44534645) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol
PubChem CID44534645
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H29ClN2O/c1-17-14-19(8-11-21(17)25)16-24-13-5-3-2-4-12-23-15-18-6-9-20(22)10-7-18/h6-11,14,23-25H,2-5,12-13,15-16H2,1H3
InChIKeyPICUHPFQAUVYCE-UHFFFAOYSA-N
XLogP4.79
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol?
The IUPAC name of 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol (CID 44534645) is 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol.
What is the SMILES notation for 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol?
The canonical SMILES for 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol is Cc1cc(CNCCCCCCNCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol?
The InChIKey is PICUHPFQAUVYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-17-14-19(8-11-21(17)25)16-24-13-5-3-2-4-12-23-15-18-6-9-20(22)10-7-18/h6-11,14,23-25H,2-5,12-13,15-16H2,1H3.
What are the key properties of 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol?
4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol has a molecular weight of 360.93 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-chlorophenyl)methylamino]hexylamino]methyl]-2-methylphenol is sourced from PubChem (CID 44534645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).