2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol

C28H36N2O — CID 44534646

IUPAC2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C28H36N2O/c1-23-20-25(14-17-28(23)31)22-30-19-9-4-2-3-8-18-29-21-24-12-15-27(16-13-24)26-10-6-5-7-11-26/h5-7,10-17,20,29-31H,2-4,8-9,18-19,21-22H2,1H3
InChIKeyKSBSTVZINAGRNW-UHFFFAOYSA-N
MW416.61 g/mol
LogP6.20
Rot. Bonds13

About 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol

2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol (PubChem CID 44534646) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol
PubChem CID44534646
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C28H36N2O/c1-23-20-25(14-17-28(23)31)22-30-19-9-4-2-3-8-18-29-21-24-12-15-27(16-13-24)26-10-6-5-7-11-26/h5-7,10-17,20,29-31H,2-4,8-9,18-19,21-22H2,1H3
InChIKeyKSBSTVZINAGRNW-UHFFFAOYSA-N
XLogP6.20
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10304
CID 10304
CID 3968
CID 3968
CID 23616896
CID 23616896
CID 3706362
CID 3706362
CID 2989791
CID 2989791
CID 241056
CID 241056
CID 5473838
CID 5473838
CID 48128
CID 48128
CID 59915543
CID 59915543
CID 9857016
CID 9857016
CID 8159868
CID 8159868
CID 241052
CID 241052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol (CID 44534646) is 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol is Cc1cc(CNCCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O.
What is the InChIKey of 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol?
The InChIKey is KSBSTVZINAGRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O/c1-23-20-25(14-17-28(23)31)22-30-19-9-4-2-3-8-18-29-21-24-12-15-27(16-13-24)26-10-6-5-7-11-26/h5-7,10-17,20,29-31H,2-4,8-9,18-19,21-22H2,1H3.
What are the key properties of 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol?
2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol has a molecular weight of 416.61 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[7-[(4-phenylphenyl)methylamino]heptylamino]methyl]phenol is sourced from PubChem (CID 44534646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).