N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

C21H22Cl2INO — CID 17211441

IUPACN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1ccc(-c2ccc(I)cc2Cl)o1.Cl
InChIInChI=1S/C21H21ClINO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(23)13-20(19)22;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H
InChIKeyKKNNWFFURPPRSL-UHFFFAOYSA-N
MW502.22 g/mol
LogP6.74
Rot. Bonds7

About N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211441) has the molecular formula C21H22Cl2INO and a molecular weight of 502.22 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211441
Molecular FormulaC21H22Cl2INO
Molecular Weight502.22 g/mol
Exact Mass501.01
IUPAC NameN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCC(CCc1ccccc1)NCc1ccc(-c2ccc(I)cc2Cl)o1.Cl
InChIInChI=1S/C21H21ClINO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(23)13-20(19)22;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H
InChIKeyKKNNWFFURPPRSL-UHFFFAOYSA-N
XLogP6.74
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.22
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211415
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211422
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211431
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211375
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine
CID 17211376
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208318
(2S)-N-[(5-methylfuran-2-yl)methyl]-4-phenylbutan-2-amine
CID 40725603
1-[5-(2-chloro-4-iodophenyl)furan-2-yl]propan-2-ol
CID 107607605
1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159468
N-[(2-chlorophenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211329
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
CID 17211019
2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214372

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211441) is N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is CC(CCc1ccccc1)NCc1ccc(-c2ccc(I)cc2Cl)o1.Cl.
What is the InChIKey of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is KKNNWFFURPPRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClINO.ClH/c1-15(7-8-16-5-3-2-4-6-16)24-14-18-10-12-21(25-18)19-11-9-17(23)13-20(19)22;/h2-6,9-13,15,24H,7-8,14H2,1H3;1H.
What are the key properties of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 502.22 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).