4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol

C20H27ClN2O — CID 44534642

IUPAC4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H27ClN2O/c1-16-13-18(7-10-20(16)24)15-23-12-4-2-3-11-22-14-17-5-8-19(21)9-6-17/h5-10,13,22-24H,2-4,11-12,14-15H2,1H3
InChIKeyINQRQXHQWAIYAO-UHFFFAOYSA-N
MW346.90 g/mol
LogP4.40
Rot. Bonds10

About 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol

4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol (PubChem CID 44534642) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol
PubChem CID44534642
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC Name4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C20H27ClN2O/c1-16-13-18(7-10-20(16)24)15-23-12-4-2-3-11-22-14-17-5-8-19(21)9-6-17/h5-10,13,22-24H,2-4,11-12,14-15H2,1H3
InChIKeyINQRQXHQWAIYAO-UHFFFAOYSA-N
XLogP4.40
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 54.40
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-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol (CID 44534642) is 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol is Cc1cc(CNCCCCCNCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol?
The InChIKey is INQRQXHQWAIYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-16-13-18(7-10-20(16)24)15-23-12-4-2-3-11-22-14-17-5-8-19(21)9-6-17/h5-10,13,22-24H,2-4,11-12,14-15H2,1H3.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol?
4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol has a molecular weight of 346.90 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methylamino]pentylamino]methyl]-2-methylphenol is sourced from PubChem (CID 44534642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).