2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol

C27H34N2O — CID 44534643

IUPAC2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H34N2O/c1-22-19-24(13-16-27(22)30)21-29-18-8-3-2-7-17-28-20-23-11-14-26(15-12-23)25-9-5-4-6-10-25/h4-6,9-16,19,28-30H,2-3,7-8,17-18,20-21H2,1H3
InChIKeyJLNUHRAPNNAMPY-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.81
Rot. Bonds12

About 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol

2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol (PubChem CID 44534643) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol
PubChem CID44534643
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H34N2O/c1-22-19-24(13-16-27(22)30)21-29-18-8-3-2-7-17-28-20-23-11-14-26(15-12-23)25-9-5-4-6-10-25/h4-6,9-16,19,28-30H,2-3,7-8,17-18,20-21H2,1H3
InChIKeyJLNUHRAPNNAMPY-UHFFFAOYSA-N
XLogP5.81
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.81
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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Related Compounds

Bialamicol
CID 10304
LY 231617
CID 3968
Biallylamicol dihydrochlorde
CID 23616896
2-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}amino)methyl]phenol
CID 3706362
3-(1-Hydroxy-2-((4-phenylphenyl)methylamino)ethyl)phenol
CID 2989791
GNF-Pf-5310
CID 241056
2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
CID 5473838
(1,1'-Biphenyl)-4-ol, 3-(1-piperidinylmethyl)-
CID 48128
Phenol, 2,4,6-tris[[[3-(dimethylamino)propyl]amino]methyl]-
CID 59915543
(R)-Desisopropyl Tolterodine
CID 9857016
5-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-propan-2-ylphenol
CID 8159868
4-Tert-butyl-2-(((5-tert-butyl-2-hydroxybenzyl)(cyclohexyl)amino)methyl)phenol
CID 241052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol (CID 44534643) is 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol is Cc1cc(CNCCCCCCNCc2ccc(-c3ccccc3)cc2)ccc1O.
What is the InChIKey of 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol?
The InChIKey is JLNUHRAPNNAMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O/c1-22-19-24(13-16-27(22)30)21-29-18-8-3-2-7-17-28-20-23-11-14-26(15-12-23)25-9-5-4-6-10-25/h4-6,9-16,19,28-30H,2-3,7-8,17-18,20-21H2,1H3.
What are the key properties of 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol?
2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol has a molecular weight of 402.58 g/mol, XLogP of 5.81, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-[(4-phenylphenyl)methylamino]hexylamino]methyl]phenol is sourced from PubChem (CID 44534643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).