N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine

C28H49N — CID 20554605

IUPACN-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
SMILESC=Cc1ccc(C(C)NCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C28H49N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-26(3)28-23-21-27(5-2)22-24-28/h5,21-24,26,29H,2,4,6-20,25H2,1,3H3
InChIKeyJBJZFEHRRAJHIH-UHFFFAOYSA-N
MW399.71 g/mol
LogP9.24
Rot. Bonds20

About N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine

N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine (PubChem CID 20554605) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine.

Molecular Properties

Compound NameN-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
PubChem CID20554605
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC NameN-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine
SMILESC=Cc1ccc(C(C)NCCCCCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C28H49N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-26(3)28-23-21-27(5-2)22-24-28/h5,21-24,26,29H,2,4,6-20,25H2,1,3H3
InChIKeyJBJZFEHRRAJHIH-UHFFFAOYSA-N
XLogP9.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-ethenylphenyl)ethyl]decan-1-amine
CID 151487959
N-[(1R)-1-(3-ethenylphenyl)ethyl]nonan-1-amine
CID 150497042
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-[(1S)-1-pyridin-4-ylethyl]decan-1-amine
CID 81410025
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(4-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43102192

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine?
The IUPAC name of N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine (CID 20554605) is N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine.
What is the SMILES notation for N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine?
The canonical SMILES for N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine is C=Cc1ccc(C(C)NCCCCCCCCCCCCCCCCCC)cc1.
What is the InChIKey of N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine?
The InChIKey is JBJZFEHRRAJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-26(3)28-23-21-27(5-2)22-24-28/h5,21-24,26,29H,2,4,6-20,25H2,1,3H3.
What are the key properties of N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine?
N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine has a molecular weight of 399.71 g/mol, XLogP of 9.24, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethenylphenyl)ethyl]octadecan-1-amine is sourced from PubChem (CID 20554605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).