4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol

C22H31ClN2O — CID 44534648

IUPAC4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C22H31ClN2O/c1-18-15-20(9-12-22(18)26)17-25-14-6-4-2-3-5-13-24-16-19-7-10-21(23)11-8-19/h7-12,15,24-26H,2-6,13-14,16-17H2,1H3
InChIKeyDBKMKOGWDCFPKP-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.18
Rot. Bonds12

About 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol

4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol (PubChem CID 44534648) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol
PubChem CID44534648
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol
SMILESCc1cc(CNCCCCCCCNCc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C22H31ClN2O/c1-18-15-20(9-12-22(18)26)17-25-14-6-4-2-3-5-13-24-16-19-7-10-21(23)11-8-19/h7-12,15,24-26H,2-6,13-14,16-17H2,1H3
InChIKeyDBKMKOGWDCFPKP-UHFFFAOYSA-N
XLogP5.18
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.18
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-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol?
The IUPAC name of 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol (CID 44534648) is 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol.
What is the SMILES notation for 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol?
The canonical SMILES for 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol is Cc1cc(CNCCCCCCCNCc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol?
The InChIKey is DBKMKOGWDCFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-18-15-20(9-12-22(18)26)17-25-14-6-4-2-3-5-13-24-16-19-7-10-21(23)11-8-19/h7-12,15,24-26H,2-6,13-14,16-17H2,1H3.
What are the key properties of 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol?
4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol has a molecular weight of 374.96 g/mol, XLogP of 5.18, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[(4-chlorophenyl)methylamino]heptylamino]methyl]-2-methylphenol is sourced from PubChem (CID 44534648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).