2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride

C16H22Cl3IN2O2 — CID 17214372

IUPAC2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
SMILESCl.Cl.OCCNCCCNCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C16H20ClIN2O2.2ClH/c17-15-10-12(18)2-4-14(15)16-5-3-13(22-16)11-20-7-1-6-19-8-9-21;;/h2-5,10,19-21H,1,6-9,11H2;2*1H
InChIKeyBBDYBLSQMFYSCF-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.11
Rot. Bonds9

About 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride

2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride (PubChem CID 17214372) has the molecular formula C16H22Cl3IN2O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
PubChem CID17214372
Molecular FormulaC16H22Cl3IN2O2
Molecular Weight507.63 g/mol
Exact Mass505.98
IUPAC Name2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
SMILESCl.Cl.OCCNCCCNCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C16H20ClIN2O2.2ClH/c17-15-10-12(18)2-4-14(15)16-5-3-13(22-16)11-20-7-1-6-19-8-9-21;;/h2-5,10,19-21H,1,6-9,11H2;2*1H
InChIKeyBBDYBLSQMFYSCF-UHFFFAOYSA-N
XLogP4.11
TPSA57.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207913
2-[2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17056570
2-[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332050
2-[3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214305
2-[3-[[5-(2-fluorophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214280
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
2-[3-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214309
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]pentan-1-ol
CID 17211736
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
CID 17211019
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208318
2-[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17332097

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride?
The IUPAC name of 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride (CID 17214372) is 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride.
What is the SMILES notation for 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride?
The canonical SMILES for 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride is Cl.Cl.OCCNCCCNCc1ccc(-c2ccc(I)cc2Cl)o1.
What is the InChIKey of 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride?
The InChIKey is BBDYBLSQMFYSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN2O2.2ClH/c17-15-10-12(18)2-4-14(15)16-5-3-13(22-16)11-20-7-1-6-19-8-9-21;;/h2-5,10,19-21H,1,6-9,11H2;2*1H.
What are the key properties of 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride?
2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride has a molecular weight of 507.63 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride is sourced from PubChem (CID 17214372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).