N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine

C36H68N2 — CID 57251881

IUPACN-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
SMILESCCCCCCCCCCCCC(NCC)c1ccccc1C(CCCCCCCCCCCC)NCC
InChIInChI=1S/C36H68N2/c1-5-9-11-13-15-17-19-21-23-25-31-35(37-7-3)33-29-27-28-30-34(33)36(38-8-4)32-26-24-22-20-18-16-14-12-10-6-2/h27-30,35-38H,5-26,31-32H2,1-4H3
InChIKeyHOLXSANDYJMIAO-UHFFFAOYSA-N
MW528.95 g/mol
LogP11.61
Rot. Bonds28

About N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine

N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine (PubChem CID 57251881) has the molecular formula C36H68N2 and a molecular weight of 528.95 g/mol. Its IUPAC name is N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
PubChem CID57251881
Molecular FormulaC36H68N2
Molecular Weight528.95 g/mol
Exact Mass528.54
IUPAC NameN-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
SMILESCCCCCCCCCCCCC(NCC)c1ccccc1C(CCCCCCCCCCCC)NCC
InChIInChI=1S/C36H68N2/c1-5-9-11-13-15-17-19-21-23-25-31-35(37-7-3)33-29-27-28-30-34(33)36(38-8-4)32-26-24-22-20-18-16-14-12-10-6-2/h27-30,35-38H,5-26,31-32H2,1-4H3
InChIKeyHOLXSANDYJMIAO-UHFFFAOYSA-N
XLogP11.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.95
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 104790131
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CID 115837696
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine?
The IUPAC name of N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine (CID 57251881) is N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine.
What is the SMILES notation for N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine?
The canonical SMILES for N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine is CCCCCCCCCCCCC(NCC)c1ccccc1C(CCCCCCCCCCCC)NCC.
What is the InChIKey of N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine?
The InChIKey is HOLXSANDYJMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N2/c1-5-9-11-13-15-17-19-21-23-25-31-35(37-7-3)33-29-27-28-30-34(33)36(38-8-4)32-26-24-22-20-18-16-14-12-10-6-2/h27-30,35-38H,5-26,31-32H2,1-4H3.
What are the key properties of N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine?
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine has a molecular weight of 528.95 g/mol, XLogP of 11.61, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine is sourced from PubChem (CID 57251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).