N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride

C14H19Cl3FN3 — CID 19429517

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
SMILESCC(NCCCn1ccnc1)c1ccc(Cl)c(F)c1.Cl.Cl
InChIInChI=1S/C14H17ClFN3.2ClH/c1-11(12-3-4-13(15)14(16)9-12)18-5-2-7-19-8-6-17-10-19;;/h3-4,6,8-11,18H,2,5,7H2,1H3;2*1H
InChIKeyXPNXGMKSSPFGRL-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.26
Rot. Bonds6

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride

N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride (PubChem CID 19429517) has the molecular formula C14H19Cl3FN3 and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
PubChem CID19429517
Molecular FormulaC14H19Cl3FN3
Molecular Weight354.68 g/mol
Exact Mass353.06
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride
SMILESCC(NCCCn1ccnc1)c1ccc(Cl)c(F)c1.Cl.Cl
InChIInChI=1S/C14H17ClFN3.2ClH/c1-11(12-3-4-13(15)14(16)9-12)18-5-2-7-19-8-6-17-10-19;;/h3-4,6,8-11,18H,2,5,7H2,1H3;2*1H
InChIKeyXPNXGMKSSPFGRL-UHFFFAOYSA-N
XLogP4.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-imidazol-1-yl-N-[1-(3-methylphenyl)ethyl]propan-1-amine
CID 43773811
N-[1-(2-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine
CID 43126802
3-imidazol-1-yl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 28993976
1-(4-chloro-3-fluorophenyl)-2-imidazol-1-ylethanol
CID 156700970
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
1-(2,4-dichloro-5-fluorophenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 60694556
3-imidazol-1-yl-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43126793
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
1-(3,4-dimethylphenyl)-N-(2-imidazol-1-ylethyl)ethanamine
CID 61324694
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzenesulfonamide
CID 43773780

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride (CID 19429517) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride is CC(NCCCn1ccnc1)c1ccc(Cl)c(F)c1.Cl.Cl.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride?
The InChIKey is XPNXGMKSSPFGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3.2ClH/c1-11(12-3-4-13(15)14(16)9-12)18-5-2-7-19-8-6-17-10-19;;/h3-4,6,8-11,18H,2,5,7H2,1H3;2*1H.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride has a molecular weight of 354.68 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-imidazol-1-ylpropan-1-amine;dihydrochloride is sourced from PubChem (CID 19429517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).