1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine

C26H31FN2 — CID 78159070

IUPAC1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine
SMILESCCC(NC(C)c1ccccc1)C(NC(C)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H31FN2/c1-4-25(28-19(2)21-11-7-5-8-12-21)26(23-15-17-24(27)18-16-23)29-20(3)22-13-9-6-10-14-22/h5-20,25-26,28-29H,4H2,1-3H3
InChIKeyALWIWUXHHLPHFE-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.35
Rot. Bonds9

About 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine

1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine (PubChem CID 78159070) has the molecular formula C26H31FN2 and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine
PubChem CID78159070
Molecular FormulaC26H31FN2
Molecular Weight390.55 g/mol
Exact Mass390.25
IUPAC Name1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine
SMILESCCC(NC(C)c1ccccc1)C(NC(C)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H31FN2/c1-4-25(28-19(2)21-11-7-5-8-12-21)26(23-15-17-24(27)18-16-23)29-20(3)22-13-9-6-10-14-22/h5-20,25-26,28-29H,4H2,1-3H3
InChIKeyALWIWUXHHLPHFE-UHFFFAOYSA-N
XLogP6.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 43096584
(3R)-1,1,1-trifluoro-N-[(1R)-1-phenylethyl]-2-(trifluoromethyl)pentan-3-amine
CID 58952994
2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651
(3R,4S)-4-methyl-N-[(1R)-1-phenylethyl]hex-5-en-3-amine
CID 134858185
1-(4-fluorophenyl)-N-methyl-2-phenylbutan-1-amine
CID 43481338
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81347485
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103902285
3-ethyl-N-(1-phenylethyl)pentan-2-amine
CID 63843790
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
1-(4-fluorophenyl)-N-[1-(3-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 43685516
N-[(1R)-1-(4-fluorophenyl)ethyl]-1-(furan-2-yl)propan-1-amine
CID 81350402

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine (CID 78159070) is 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine is CCC(NC(C)c1ccccc1)C(NC(C)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine?
The InChIKey is ALWIWUXHHLPHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2/c1-4-25(28-19(2)21-11-7-5-8-12-21)26(23-15-17-24(27)18-16-23)29-20(3)22-13-9-6-10-14-22/h5-20,25-26,28-29H,4H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine?
1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine has a molecular weight of 390.55 g/mol, XLogP of 6.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-N,2-N-bis(1-phenylethyl)butane-1,2-diamine is sourced from PubChem (CID 78159070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).