N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine

C41H78N2O — CID 12760487

IUPACN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCOc1ccc(CN)cc1
InChIInChI=1S/C41H78N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43(37-38-44-41-33-31-40(39-42)32-34-41)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-39,42H2,1-2H3
InChIKeyULYMZIGRGUSRLZ-UHFFFAOYSA-N
MW615.09 g/mol
LogP12.79
Rot. Bonds35

About N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine

N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine (PubChem CID 12760487) has the molecular formula C41H78N2O and a molecular weight of 615.09 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
PubChem CID12760487
Molecular FormulaC41H78N2O
Molecular Weight615.09 g/mol
Exact Mass614.61
IUPAC NameN-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCOc1ccc(CN)cc1
InChIInChI=1S/C41H78N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43(37-38-44-41-33-31-40(39-42)32-34-41)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-39,42H2,1-2H3
InChIKeyULYMZIGRGUSRLZ-UHFFFAOYSA-N
XLogP12.79
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.09
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl)methanamine
CID 55187501
4-[4-(aminomethyl)phenoxy]-N,N-diethylbutan-1-amine
CID 21465327
[4-(4-butoxyphenyl)phenyl]methanamine
CID 43366436
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
N,N-dibutyl-10-[4-(diethylaminomethyl)phenoxy]decan-1-amine
CID 46890174
N,N-dibutyl-6-[4-(diethylaminomethyl)phenoxy]hexan-1-amine
CID 46890024
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
N-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N-propylpropan-1-amine
CID 43253445
N-[3-[4-(aminomethyl)phenoxy]propyl]-N,2-diethylbutan-1-amine
CID 43588416
4-[4-[2-[dodecyl(propyl)amino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 18319054
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine?
The IUPAC name of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine (CID 12760487) is N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine.
What is the SMILES notation for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine?
The canonical SMILES for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCOc1ccc(CN)cc1.
What is the InChIKey of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine?
The InChIKey is ULYMZIGRGUSRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-43(37-38-44-41-33-31-40(39-42)32-34-41)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-39,42H2,1-2H3.
What are the key properties of N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine?
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine has a molecular weight of 615.09 g/mol, XLogP of 12.79, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-hexadecylhexadecan-1-amine is sourced from PubChem (CID 12760487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).