2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride

C20H28Cl2FN3 — CID 154892833

IUPAC2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H26FN3.2ClH/c21-19-6-8-20(9-7-19)24-13-1-12-23(14-15-24)16-18-4-2-17(3-5-18)10-11-22;;/h2-9H,1,10-16,22H2;2*1H
InChIKeyYJMOOEIYAOJMDN-UHFFFAOYSA-N
MW400.37 g/mol
LogP3.88
Rot. Bonds5

About 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride

2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride (PubChem CID 154892833) has the molecular formula C20H28Cl2FN3 and a molecular weight of 400.37 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
PubChem CID154892833
Molecular FormulaC20H28Cl2FN3
Molecular Weight400.37 g/mol
Exact Mass399.16
IUPAC Name2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H26FN3.2ClH/c21-19-6-8-20(9-7-19)24-13-1-12-23(14-15-24)16-18-4-2-17(3-5-18)10-11-22;;/h2-9H,1,10-16,22H2;2*1H
InChIKeyYJMOOEIYAOJMDN-UHFFFAOYSA-N
XLogP3.88
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1-(4-bromo-3-fluorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 174687626
1-(4-fluorophenyl)-4-(pyrimidin-2-ylmethyl)-1,4-diazepane
CID 171388409
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313578
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The IUPAC name of 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride (CID 154892833) is 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride is Cl.Cl.NCCc1ccc(CN2CCCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The InChIKey is YJMOOEIYAOJMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3.2ClH/c21-19-6-8-20(9-7-19)24-13-1-12-23(14-15-24)16-18-4-2-17(3-5-18)10-11-22;;/h2-9H,1,10-16,22H2;2*1H.
What are the key properties of 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride has a molecular weight of 400.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]phenyl]ethanamine;dihydrochloride is sourced from PubChem (CID 154892833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).