N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine

C20H25BrFN — CID 155119476

IUPACN-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(Cc1ccc(F)cc1)NCCCc1ccc(Br)cc1
InChIInChI=1S/C20H25BrFN/c1-15(2)20(14-17-7-11-19(22)12-8-17)23-13-3-4-16-5-9-18(21)10-6-16/h5-12,15,20,23H,3-4,13-14H2,1-2H3
InChIKeyPSOOTXRUAFUCAQ-UHFFFAOYSA-N
MW378.33 g/mol
LogP5.38
Rot. Bonds8

About N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine

N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine (PubChem CID 155119476) has the molecular formula C20H25BrFN and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine
PubChem CID155119476
Molecular FormulaC20H25BrFN
Molecular Weight378.33 g/mol
Exact Mass377.12
IUPAC NameN-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine
SMILESCC(C)C(Cc1ccc(F)cc1)NCCCc1ccc(Br)cc1
InChIInChI=1S/C20H25BrFN/c1-15(2)20(14-17-7-11-19(22)12-8-17)23-13-3-4-16-5-9-18(21)10-6-16/h5-12,15,20,23H,3-4,13-14H2,1-2H3
InChIKeyPSOOTXRUAFUCAQ-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.38
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-[3-[4-(aminomethyl)phenyl]propyl]-1-(4-fluorophenyl)propan-2-amine
CID 165377968
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284
1-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 43191748
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706
N-[4-[3-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenyl]formamide
CID 155119479
1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
CID 170631487
N,N-diethyl-2-[[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]amino]acetamide
CID 97321937
(2S)-3-methyl-1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butan-2-amine
CID 99633892
1-(4-bromophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-2-amine
CID 43695926
1-chloro-4-methyl-N-(3-phenylpropyl)pentan-3-amine
CID 106353921
1-(4-bromophenyl)-3-methoxy-4-methyl-N-propylpentan-2-amine
CID 116720568
N-[3-(4-fluorophenyl)propyl]-1-(4-pyridin-3-ylphenyl)propan-2-amine
CID 155119456

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine?
The IUPAC name of N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine (CID 155119476) is N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine?
The canonical SMILES for N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine is CC(C)C(Cc1ccc(F)cc1)NCCCc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine?
The InChIKey is PSOOTXRUAFUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN/c1-15(2)20(14-17-7-11-19(22)12-8-17)23-13-3-4-16-5-9-18(21)10-6-16/h5-12,15,20,23H,3-4,13-14H2,1-2H3.
What are the key properties of N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine?
N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine has a molecular weight of 378.33 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)propyl]-1-(4-fluorophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 155119476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).