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

C16H19ClINS — CID 103220153

IUPACN-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1ccc(CC)s1
InChIInChI=1S/C16H19ClINS/c1-3-9-19-16(15-8-6-12(4-2)20-15)11-5-7-14(18)13(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3
InChIKeyALYUMJQFQDUPQH-UHFFFAOYSA-N
MW419.76 g/mol
LogP5.66
Rot. Bonds6

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

N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 103220153) has the molecular formula C16H19ClINS and a molecular weight of 419.76 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID103220153
Molecular FormulaC16H19ClINS
Molecular Weight419.76 g/mol
Exact Mass419.00
IUPAC NameN-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(I)c(Cl)c1)c1ccc(CC)s1
InChIInChI=1S/C16H19ClINS/c1-3-9-19-16(15-8-6-12(4-2)20-15)11-5-7-14(18)13(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3
InChIKeyALYUMJQFQDUPQH-UHFFFAOYSA-N
XLogP5.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 55.66
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-[(3-bromo-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79746861
N-[(3-chloro-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 82875565
1-(3-chloro-4-iodophenyl)-N-propylpropan-1-amine
CID 103214498
N-[(5-ethylthiophen-2-yl)-(3-propylphenyl)methyl]propan-1-amine
CID 105050309
N-[(5-ethylthiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 43494287
N-[(5-chloro-2-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494336
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 103214844
N-[(2,3-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494394
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 103214976
N-[(3-bromo-5-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494301
N-[(3-chloro-4-iodophenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 103220292

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine (CID 103220153) is N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(I)c(Cl)c1)c1ccc(CC)s1.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is ALYUMJQFQDUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClINS/c1-3-9-19-16(15-8-6-12(4-2)20-15)11-5-7-14(18)13(17)10-11/h5-8,10,16,19H,3-4,9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine?
N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 419.76 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 103220153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).