1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine

C26H47FN2 — CID 10069932

IUPAC1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C26H47FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-23-16-17-26(28)24-18-20-25(27)21-19-24/h18-21,26,29H,2-17,22-23,28H2,1H3
InChIKeySJOUCSBDHRNYCP-UHFFFAOYSA-N
MW406.67 g/mol
LogP7.68
Rot. Bonds20

About 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine

1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine (PubChem CID 10069932) has the molecular formula C26H47FN2 and a molecular weight of 406.67 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine
PubChem CID10069932
Molecular FormulaC26H47FN2
Molecular Weight406.67 g/mol
Exact Mass406.37
IUPAC Name1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C26H47FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-23-16-17-26(28)24-18-20-25(27)21-19-24/h18-21,26,29H,2-17,22-23,28H2,1H3
InChIKeySJOUCSBDHRNYCP-UHFFFAOYSA-N
XLogP7.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methamphetamine
CID 10836
Fenfluramine
CID 3337
Dexfenfluramine
CID 66265
Levmetamfetamine
CID 36604
1-Phenethylamine
CID 7408
(+)-Fenfluramine hydrochloride
CID 66264
(+)-Methamphetamine hydrochloride
CID 66124
N-Benzylphenethylamine
CID 65055
N-Ethylamphetamine
CID 9982
Fenproporex
CID 61810
N-ethyl-1-phenylcyclohexanamine
CID 16622
1-Phenethylamine, (-)-
CID 75818

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine (CID 10069932) is 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine is CCCCCCCCCCCCCCCCNCCCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine?
The InChIKey is SJOUCSBDHRNYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47FN2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-29-23-16-17-26(28)24-18-20-25(27)21-19-24/h18-21,26,29H,2-17,22-23,28H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine?
1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine has a molecular weight of 406.67 g/mol, XLogP of 7.68, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-hexadecylbutane-1,4-diamine is sourced from PubChem (CID 10069932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).