N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine

C44H76N2O2 — CID 139955896

IUPACN-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
SMILESCCCCCCCN(CCCCCCC)COCc1cccc(-c2cccc(COCN(CCCCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C44H76N2O2/c1-5-9-13-17-21-31-45(32-22-18-14-10-6-2)39-47-37-41-27-25-29-43(35-41)44-30-26-28-42(36-44)38-48-40-46(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30,35-36H,5-24,31-34,37-40H2,1-4H3
InChIKeyBJNXLPQREJRBGG-UHFFFAOYSA-N
MW665.10 g/mol
LogP12.79
Rot. Bonds33

About N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine

N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine (PubChem CID 139955896) has the molecular formula C44H76N2O2 and a molecular weight of 665.10 g/mol. Its IUPAC name is N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine.

Molecular Properties

Compound NameN-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
PubChem CID139955896
Molecular FormulaC44H76N2O2
Molecular Weight665.10 g/mol
Exact Mass664.59
IUPAC NameN-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine
SMILESCCCCCCCN(CCCCCCC)COCc1cccc(-c2cccc(COCN(CCCCCCC)CCCCCCC)c2)c1
InChIInChI=1S/C44H76N2O2/c1-5-9-13-17-21-31-45(32-22-18-14-10-6-2)39-47-37-41-27-25-29-43(35-41)44-30-26-28-42(36-44)38-48-40-46(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30,35-36H,5-24,31-34,37-40H2,1-4H3
InChIKeyBJNXLPQREJRBGG-UHFFFAOYSA-N
XLogP12.79
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.10
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine 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 N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine?
The IUPAC name of N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine (CID 139955896) is N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine.
What is the SMILES notation for N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine?
The canonical SMILES for N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine is CCCCCCCN(CCCCCCC)COCc1cccc(-c2cccc(COCN(CCCCCCC)CCCCCCC)c2)c1.
What is the InChIKey of N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine?
The InChIKey is BJNXLPQREJRBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O2/c1-5-9-13-17-21-31-45(32-22-18-14-10-6-2)39-47-37-41-27-25-29-43(35-41)44-30-26-28-42(36-44)38-48-40-46(33-23-19-15-11-7-3)34-24-20-16-12-8-4/h25-30,35-36H,5-24,31-34,37-40H2,1-4H3.
What are the key properties of N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine?
N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine has a molecular weight of 665.10 g/mol, XLogP of 12.79, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(diheptylamino)methoxymethyl]phenyl]phenyl]methoxymethyl]-N-heptylheptan-1-amine is sourced from PubChem (CID 139955896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).