3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine

C18H23ClINO2 — CID 17207913

IUPAC3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C18H23ClINO2/c1-2-3-10-22-11-4-9-21-13-15-6-8-18(23-15)16-7-5-14(20)12-17(16)19/h5-8,12,21H,2-4,9-11,13H2,1H3
InChIKeyCOTGKLRQTVQFFA-UHFFFAOYSA-N
MW447.74 g/mol
LogP5.50
Rot. Bonds10

About 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine

3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 17207913) has the molecular formula C18H23ClINO2 and a molecular weight of 447.74 g/mol. Its IUPAC name is 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID17207913
Molecular FormulaC18H23ClINO2
Molecular Weight447.74 g/mol
Exact Mass447.05
IUPAC Name3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(-c2ccc(I)cc2Cl)o1
InChIInChI=1S/C18H23ClINO2/c1-2-3-10-22-11-4-9-21-13-15-6-8-18(23-15)16-7-5-14(20)12-17(16)19/h5-8,12,21H,2-4,9-11,13H2,1H3
InChIKeyCOTGKLRQTVQFFA-UHFFFAOYSA-N
XLogP5.50
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17207840
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
2-[3-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214372
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
3-butoxy-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 115572603
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine
CID 17207835
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
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207834

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine (CID 17207913) is 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine is CCCCOCCCNCc1ccc(-c2ccc(I)cc2Cl)o1.
What is the InChIKey of 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is COTGKLRQTVQFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClINO2/c1-2-3-10-22-11-4-9-21-13-15-6-8-18(23-15)16-7-5-14(20)12-17(16)19/h5-8,12,21H,2-4,9-11,13H2,1H3.
What are the key properties of 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine?
3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 447.74 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[5-(2-chloro-4-iodophenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 17207913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).