2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine

C43H75N3 — CID 67947964

IUPAC2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine
SMILESCCCCCCCCCCCCN(C)c1ccccc1N(CCCCCCCCCC)c1cccc(NCCCCCCCC)c1
InChIInChI=1S/C43H75N3/c1-5-8-11-14-17-19-20-21-24-29-37-45(4)42-34-26-27-35-43(42)46(38-30-25-22-18-15-12-9-6-2)41-33-31-32-40(39-41)44-36-28-23-16-13-10-7-3/h26-27,31-35,39,44H,5-25,28-30,36-38H2,1-4H3
InChIKeyRQFQNLUQZUWSKF-UHFFFAOYSA-N
MW634.09 g/mol
LogP14.09
Rot. Bonds31

About 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine

2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine (PubChem CID 67947964) has the molecular formula C43H75N3 and a molecular weight of 634.09 g/mol. Its IUPAC name is 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine
PubChem CID67947964
Molecular FormulaC43H75N3
Molecular Weight634.09 g/mol
Exact Mass633.60
IUPAC Name2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine
SMILESCCCCCCCCCCCCN(C)c1ccccc1N(CCCCCCCCCC)c1cccc(NCCCCCCCC)c1
InChIInChI=1S/C43H75N3/c1-5-8-11-14-17-19-20-21-24-29-37-45(4)42-34-26-27-35-43(42)46(38-30-25-22-18-15-12-9-6-2)41-33-31-32-40(39-41)44-36-28-23-16-13-10-7-3/h26-27,31-35,39,44H,5-25,28-30,36-38H2,1-4H3
InChIKeyRQFQNLUQZUWSKF-UHFFFAOYSA-N
XLogP14.09
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-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

Frequently Asked Questions

What is the IUPAC name of 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine (CID 67947964) is 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine is CCCCCCCCCCCCN(C)c1ccccc1N(CCCCCCCCCC)c1cccc(NCCCCCCCC)c1.
What is the InChIKey of 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine?
The InChIKey is RQFQNLUQZUWSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75N3/c1-5-8-11-14-17-19-20-21-24-29-37-45(4)42-34-26-27-35-43(42)46(38-30-25-22-18-15-12-9-6-2)41-33-31-32-40(39-41)44-36-28-23-16-13-10-7-3/h26-27,31-35,39,44H,5-25,28-30,36-38H2,1-4H3.
What are the key properties of 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine?
2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine has a molecular weight of 634.09 g/mol, XLogP of 14.09, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-decyl-1-N-dodecyl-1-N-methyl-2-N-[3-(octylamino)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 67947964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).