N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine

C16H19ClINO — CID 17211019

IUPACN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C16H19ClINO/c1-4-16(2,3)19-10-12-6-8-15(20-12)13-7-5-11(18)9-14(13)17/h5-9,19H,4,10H2,1-3H3
InChIKeyJWLIUEUTXYUSQJ-UHFFFAOYSA-N
MW403.69 g/mol
LogP5.48
Rot. Bonds5

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

N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine (PubChem CID 17211019) has the molecular formula C16H19ClINO and a molecular weight of 403.69 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
PubChem CID17211019
Molecular FormulaC16H19ClINO
Molecular Weight403.69 g/mol
Exact Mass403.02
IUPAC NameN-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C16H19ClINO/c1-4-16(2,3)19-10-12-6-8-15(20-12)13-7-5-11(18)9-14(13)17/h5-9,19H,4,10H2,1-3H3
InChIKeyJWLIUEUTXYUSQJ-UHFFFAOYSA-N
XLogP5.48
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.69
LogP ≤ 55.48
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

3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207913
1-[5-(2-chloro-4-iodophenyl)furan-2-yl]propan-2-ol
CID 107607605
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208318
2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214372
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-2-methylpropan-2-amine
CID 6471479
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211441
1-[5-(2-chloro-4-iodophenyl)furan-2-yl]-N-ethylpropan-1-amine
CID 107607500
1-[5-(2-chloro-4-methylphenyl)furan-2-yl]-N-methylmethanamine
CID 43624782
N-[[5-(2-chloro-4-fluorophenyl)furan-2-yl]methyl]ethanamine
CID 43624793
1-benzyl-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]piperidin-4-amine;dihydrochloride
CID 17159468
1-[4-[5-[(2-methylbutan-2-ylamino)methyl]furan-2-yl]phenyl]ethanol
CID 17210963
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine?
The IUPAC name of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine (CID 17211019) is N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine is CCC(C)(C)NCc1ccc(-c2ccc(I)cc2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine?
The InChIKey is JWLIUEUTXYUSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClINO/c1-4-16(2,3)19-10-12-6-8-15(20-12)13-7-5-11(18)9-14(13)17/h5-9,19H,4,10H2,1-3H3.
What are the key properties of N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine?
N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]-2-methylbutan-2-amine has a molecular weight of 403.69 g/mol, XLogP of 5.48, 5 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]-2-methylbutan-2-amine is sourced from PubChem (CID 17211019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).