2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol

C25H36N2O — CID 44534640

IUPAC2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol
SMILESCc1cc(CNCC2CCC(CNCCCc3ccccc3)CC2)ccc1O
InChIInChI=1S/C25H36N2O/c1-20-16-24(13-14-25(20)28)19-27-18-23-11-9-22(10-12-23)17-26-15-5-8-21-6-3-2-4-7-21/h2-4,6-7,13-14,16,22-23,26-28H,5,8-12,15,17-19H2,1H3
InChIKeyQTUYVNZOQILBCY-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.82
Rot. Bonds10

About 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol

2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol (PubChem CID 44534640) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol
PubChem CID44534640
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol
SMILESCc1cc(CNCC2CCC(CNCCCc3ccccc3)CC2)ccc1O
InChIInChI=1S/C25H36N2O/c1-20-16-24(13-14-25(20)28)19-27-18-23-11-9-22(10-12-23)17-26-15-5-8-21-6-3-2-4-7-21/h2-4,6-7,13-14,16,22-23,26-28H,5,8-12,15,17-19H2,1H3
InChIKeyQTUYVNZOQILBCY-UHFFFAOYSA-N
XLogP4.82
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.82
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-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol (CID 44534640) is 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol is Cc1cc(CNCC2CCC(CNCCCc3ccccc3)CC2)ccc1O.
What is the InChIKey of 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol?
The InChIKey is QTUYVNZOQILBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-20-16-24(13-14-25(20)28)19-27-18-23-11-9-22(10-12-23)17-26-15-5-8-21-6-3-2-4-7-21/h2-4,6-7,13-14,16,22-23,26-28H,5,8-12,15,17-19H2,1H3.
What are the key properties of 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol?
2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol has a molecular weight of 380.58 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[[4-[(3-phenylpropylamino)methyl]cyclohexyl]methylamino]methyl]phenol is sourced from PubChem (CID 44534640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).