1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine

C23H33FN2 — CID 15181347

IUPAC1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine
SMILESCCCCCCCCc1ccc(NCCC(N)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H33FN2/c1-2-3-4-5-6-7-8-19-9-15-22(16-10-19)26-18-17-23(25)20-11-13-21(24)14-12-20/h9-16,23,26H,2-8,17-18,25H2,1H3
InChIKeyDRQDKBNWMFQZSH-UHFFFAOYSA-N
MW356.53 g/mol
LogP6.23
Rot. Bonds12

About 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine

1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine (PubChem CID 15181347) has the molecular formula C23H33FN2 and a molecular weight of 356.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine
PubChem CID15181347
Molecular FormulaC23H33FN2
Molecular Weight356.53 g/mol
Exact Mass356.26
IUPAC Name1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine
SMILESCCCCCCCCc1ccc(NCCC(N)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H33FN2/c1-2-3-4-5-6-7-8-19-9-15-22(16-10-19)26-18-17-23(25)20-11-13-21(24)14-12-20/h9-16,23,26H,2-8,17-18,25H2,1H3
InChIKeyDRQDKBNWMFQZSH-UHFFFAOYSA-N
XLogP6.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 56.23
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

N'-(4-butylphenyl)-1-(4-fluorophenyl)propane-1,3-diamine;dihydrochloride
CID 19996189
3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-ol
CID 19892138
N'-dodecyl-1-(4-fluorophenyl)propane-1,3-diamine
CID 10088401
1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
CID 19996168
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
4-fluoro-N-heptylaniline
CID 43129312
2-amino-2-(4-octylphenyl)ethanol
CID 19881300
2-(4-fluorophenyl)-2-(4-pentylanilino)acetamide
CID 78836194
(1R)-1-(4-pentylphenyl)ethane-1,2-diamine
CID 66517020
N-ethyl-4-nonylaniline
CID 154108619
3-amino-4-(4-octylanilino)butan-1-ol
CID 45256386
1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 116932883

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine (CID 15181347) is 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine is CCCCCCCCc1ccc(NCCC(N)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine?
The InChIKey is DRQDKBNWMFQZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2/c1-2-3-4-5-6-7-8-19-9-15-22(16-10-19)26-18-17-23(25)20-11-13-21(24)14-12-20/h9-16,23,26H,2-8,17-18,25H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine?
1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine has a molecular weight of 356.53 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine is sourced from PubChem (CID 15181347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).