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

C26H42N4 — CID 3029601

IUPACN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
SMILESCN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H42N4/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
InChIKeyONEZUWUYAHNRMZ-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.04
Rot. Bonds15

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

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine (PubChem CID 3029601) has the molecular formula C26H42N4 and a molecular weight of 410.65 g/mol. Its IUPAC name is N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
PubChem CID3029601
Molecular FormulaC26H42N4
Molecular Weight410.65 g/mol
Exact Mass410.34
IUPAC NameN,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
SMILESCN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C26H42N4/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
InChIKeyONEZUWUYAHNRMZ-UHFFFAOYSA-N
XLogP5.04
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.04
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'}

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Related Compounds

N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine;tetrahydrochloride
CID 3029600
N,N-dimethyl-4-[(pentylamino)methyl]aniline;hydrochloride
CID 17290940
N,N-dimethyl-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 79039488
4-[(3-methoxypropylamino)methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207022
N-[4-[[4-(dimethylamino)phenyl]methylamino]butyl]-N'-hydroxyhexanediamide
CID 11562024
N,N-dimethyl-4-[[[(E)-pent-3-enyl]amino]methyl]aniline
CID 115629178
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
N,N-ditert-butyl-4-[(hexylamino)methyl]aniline
CID 54404643
N,N-diethyl-4-[(hexylamino)methyl]aniline;hydrochloride
CID 17293948
N,N-diethyl-4-[(heptylamino)methyl]aniline;hydrochloride
CID 17293965
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265
4-[(2-cyclobutylethylamino)methyl]-N,N-dimethylaniline
CID 115690285

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine (CID 3029601) is N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine is CN(C)c1ccc(CNCCCCCCCCNCc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine?
The InChIKey is ONEZUWUYAHNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4/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.
What are the key properties of N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine?
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine has a molecular weight of 410.65 g/mol, XLogP of 5.04, 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 is sourced from PubChem (CID 3029601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).