N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine

C38H72N2 — CID 57228103

IUPACN-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
SMILESCCCCCCCCCCCCCCC(NC)c1ccccc1C(CCCCCCCCCCCCCC)NC
InChIInChI=1S/C38H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-37(39-3)35-31-29-30-32-36(35)38(40-4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,37-40H,5-28,33-34H2,1-4H3
InChIKeyUYZFXRFCRFDSCO-UHFFFAOYSA-N
MW557.01 g/mol
LogP12.39
Rot. Bonds30

About N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine

N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine (PubChem CID 57228103) has the molecular formula C38H72N2 and a molecular weight of 557.01 g/mol. Its IUPAC name is N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
PubChem CID57228103
Molecular FormulaC38H72N2
Molecular Weight557.01 g/mol
Exact Mass556.57
IUPAC NameN-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine
SMILESCCCCCCCCCCCCCCC(NC)c1ccccc1C(CCCCCCCCCCCCCC)NC
InChIInChI=1S/C38H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-37(39-3)35-31-29-30-32-36(35)38(40-4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,37-40H,5-28,33-34H2,1-4H3
InChIKeyUYZFXRFCRFDSCO-UHFFFAOYSA-N
XLogP12.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.01
LogP ≤ 512.39
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine?
The IUPAC name of N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine (CID 57228103) is N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine.
What is the SMILES notation for N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine?
The canonical SMILES for N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine is CCCCCCCCCCCCCCC(NC)c1ccccc1C(CCCCCCCCCCCCCC)NC.
What is the InChIKey of N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine?
The InChIKey is UYZFXRFCRFDSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-33-37(39-3)35-31-29-30-32-36(35)38(40-4)34-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-32,37-40H,5-28,33-34H2,1-4H3.
What are the key properties of N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine?
N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine has a molecular weight of 557.01 g/mol, XLogP of 12.39, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[1-(methylamino)pentadecyl]phenyl]pentadecan-1-amine is sourced from PubChem (CID 57228103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).