N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine

C42H72N2O2 — CID 139954217

IUPACN-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCOCc1cccc(-c2cccc(COCCN(CCCCCC)CCCCCC)c2)c1
InChIInChI=1S/C42H72N2O2/c1-5-9-13-17-27-43(28-18-14-10-6-2)31-33-45-37-39-23-21-25-41(35-39)42-26-22-24-40(36-42)38-46-34-32-44(29-19-15-11-7-3)30-20-16-12-8-4/h21-26,35-36H,5-20,27-34,37-38H2,1-4H3
InChIKeyQJIYKEXZZJAEEE-UHFFFAOYSA-N
MW637.05 g/mol
LogP11.31
Rot. Bonds31

About N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine

N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine (PubChem CID 139954217) has the molecular formula C42H72N2O2 and a molecular weight of 637.05 g/mol. Its IUPAC name is N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine.

Molecular Properties

Compound NameN-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
PubChem CID139954217
Molecular FormulaC42H72N2O2
Molecular Weight637.05 g/mol
Exact Mass636.56
IUPAC NameN-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)CCOCc1cccc(-c2cccc(COCCN(CCCCCC)CCCCCC)c2)c1
InChIInChI=1S/C42H72N2O2/c1-5-9-13-17-27-43(28-18-14-10-6-2)31-33-45-37-39-23-21-25-41(35-39)42-26-22-24-40(36-42)38-46-34-32-44(29-19-15-11-7-3)30-20-16-12-8-4/h21-26,35-36H,5-20,27-34,37-38H2,1-4H3
InChIKeyQJIYKEXZZJAEEE-UHFFFAOYSA-N
XLogP11.31
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.05
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine?
The IUPAC name of N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine (CID 139954217) is N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine.
What is the SMILES notation for N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine?
The canonical SMILES for N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine is CCCCCCN(CCCCCC)CCOCc1cccc(-c2cccc(COCCN(CCCCCC)CCCCCC)c2)c1.
What is the InChIKey of N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine?
The InChIKey is QJIYKEXZZJAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O2/c1-5-9-13-17-27-43(28-18-14-10-6-2)31-33-45-37-39-23-21-25-41(35-39)42-26-22-24-40(36-42)38-46-34-32-44(29-19-15-11-7-3)30-20-16-12-8-4/h21-26,35-36H,5-20,27-34,37-38H2,1-4H3.
What are the key properties of N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine?
N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine has a molecular weight of 637.05 g/mol, XLogP of 11.31, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[3-[2-(dihexylamino)ethoxymethyl]phenyl]phenyl]methoxy]ethyl]-N-hexylhexan-1-amine is sourced from PubChem (CID 139954217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).