N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride

C20H26Cl3N3O — CID 19429407

IUPACN-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride
SMILESCC(NCCCn1ccnc1-c1ccccc1)c1ccc(Cl)cc1.Cl.Cl.O
InChIInChI=1S/C20H22ClN3.2ClH.H2O/c1-16(17-8-10-19(21)11-9-17)22-12-5-14-24-15-13-23-20(24)18-6-3-2-4-7-18;;;/h2-4,6-11,13,15-16,22H,5,12,14H2,1H3;2*1H;1H2
InChIKeyIIOOXCDMTKTHHJ-UHFFFAOYSA-N
MW430.81 g/mol
LogP4.96
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride

N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride (PubChem CID 19429407) has the molecular formula C20H26Cl3N3O and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride
PubChem CID19429407
Molecular FormulaC20H26Cl3N3O
Molecular Weight430.81 g/mol
Exact Mass429.11
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride
SMILESCC(NCCCn1ccnc1-c1ccccc1)c1ccc(Cl)cc1.Cl.Cl.O
InChIInChI=1S/C20H22ClN3.2ClH.H2O/c1-16(17-8-10-19(21)11-9-17)22-12-5-14-24-15-13-23-20(24)18-6-3-2-4-7-18;;;/h2-4,6-11,13,15-16,22H,5,12,14H2,1H3;2*1H;1H2
InChIKeyIIOOXCDMTKTHHJ-UHFFFAOYSA-N
XLogP4.96
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride (CID 19429407) is N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride is CC(NCCCn1ccnc1-c1ccccc1)c1ccc(Cl)cc1.Cl.Cl.O.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride?
The InChIKey is IIOOXCDMTKTHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3.2ClH.H2O/c1-16(17-8-10-19(21)11-9-17)22-12-5-14-24-15-13-23-20(24)18-6-3-2-4-7-18;;;/h2-4,6-11,13,15-16,22H,5,12,14H2,1H3;2*1H;1H2.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride?
N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride has a molecular weight of 430.81 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-3-(2-phenylimidazol-1-yl)propan-1-amine;hydrate;dihydrochloride is sourced from PubChem (CID 19429407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).