N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine

C37H70N2O — CID 166733582

IUPACN'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCCCCCC(CCCCC)OCc1ccc(CN(C)CCN(C)CC(CCCC)CCCCCC)cc1
InChIInChI=1S/C37H70N2O/c1-7-11-15-17-20-24-37(23-18-13-9-3)40-33-36-27-25-35(26-28-36)32-39(6)30-29-38(5)31-34(21-14-10-4)22-19-16-12-8-2/h25-28,34,37H,7-24,29-33H2,1-6H3
InChIKeyWYTQDRTXHHPEJD-UHFFFAOYSA-N
MW558.98 g/mol
LogP10.65
Rot. Bonds28

About N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine

N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 166733582) has the molecular formula C37H70N2O and a molecular weight of 558.98 g/mol. Its IUPAC name is N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID166733582
Molecular FormulaC37H70N2O
Molecular Weight558.98 g/mol
Exact Mass558.55
IUPAC NameN'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine
SMILESCCCCCCCC(CCCCC)OCc1ccc(CN(C)CCN(C)CC(CCCC)CCCCCC)cc1
InChIInChI=1S/C37H70N2O/c1-7-11-15-17-20-24-37(23-18-13-9-3)40-33-36-27-25-35(26-28-36)32-39(6)30-29-38(5)31-34(21-14-10-4)22-19-16-12-8-2/h25-28,34,37H,7-24,29-33H2,1-6H3
InChIKeyWYTQDRTXHHPEJD-UHFFFAOYSA-N
XLogP10.65
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine 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

4-phenylmethoxynonadecan-1-ol
CID 15735676
N-methyl-2-propyl-N-(2-propylheptyl)heptan-1-amine
CID 140640734
N,N,N'-trimethyl-N'-(2-octadeca-9,12-dienylicosa-11,14-dienyl)ethane-1,2-diamine
CID 76686112
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
N,N-diethylethanamine;[(3R)-3-[(4-methoxyphenyl)methoxy]tetradecyl] methanesulfonate
CID 158643956
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
2-butyl-N,N'-bis[2-(dimethylamino)ethyl]-N,N'-dimethylpropane-1,3-diamine
CID 59422065
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355

Frequently Asked Questions

What is the IUPAC name of N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine (CID 166733582) is N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine is CCCCCCCC(CCCCC)OCc1ccc(CN(C)CCN(C)CC(CCCC)CCCCCC)cc1.
What is the InChIKey of N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is WYTQDRTXHHPEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N2O/c1-7-11-15-17-20-24-37(23-18-13-9-3)40-33-36-27-25-35(26-28-36)32-39(6)30-29-38(5)31-34(21-14-10-4)22-19-16-12-8-2/h25-28,34,37H,7-24,29-33H2,1-6H3.
What are the key properties of N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine?
N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 558.98 g/mol, XLogP of 10.65, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-butyloctyl)-N,N'-dimethyl-N-[[4-(tridecan-6-yloxymethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 166733582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).