N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride

C26H46Cl4N4 — CID 3029600

IUPACN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
SMILESCN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C26H42N4.4ClH/c1-29(2)25-15-11-23(12-16-25)21-27-19-9-7-5-6-8-10-20-28-22-24-13-17-26(18-14-24)30(3)4;;;;/h11-18,27-28H,5-10,19-22H2,1-4H3;4*1H
InChIKeyYCFHYFCGHNCCGZ-UHFFFAOYSA-N
MW556.49 g/mol
LogP6.73
Rot. Bonds15

About N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride (PubChem CID 3029600) has the molecular formula C26H46Cl4N4 and a molecular weight of 556.49 g/mol. Its IUPAC name is N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
PubChem CID3029600
Molecular FormulaC26H46Cl4N4
Molecular Weight556.49 g/mol
Exact Mass554.25
IUPAC NameN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
SMILESCN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C26H42N4.4ClH/c1-29(2)25-15-11-23(12-16-25)21-27-19-9-7-5-6-8-10-20-28-22-24-13-17-26(18-14-24)30(3)4;;;;/h11-18,27-28H,5-10,19-22H2,1-4H3;4*1H
InChIKeyYCFHYFCGHNCCGZ-UHFFFAOYSA-N
XLogP6.73
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride 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

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
CID 115629178
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
N,N-ditert-butyl-4-[(hexylamino)methyl]aniline
CID 54404643

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride (CID 3029600) is N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride is CN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride?
The InChIKey is YCFHYFCGHNCCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4.4ClH/c1-29(2)25-15-11-23(12-16-25)21-27-19-9-7-5-6-8-10-20-28-22-24-13-17-26(18-14-24)30(3)4;;;;/h11-18,27-28H,5-10,19-22H2,1-4H3;4*1H.
What are the key properties of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride?
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride has a molecular weight of 556.49 g/mol, XLogP of 6.73, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride is sourced from PubChem (CID 3029600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).