N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine

C16H18INS — CID 43288082

IUPACN-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNC(c1ccc(-c2ccc(I)cc2)s1)C1CC1
InChIInChI=1S/C16H18INS/c1-2-18-16(12-3-4-12)15-10-9-14(19-15)11-5-7-13(17)8-6-11/h5-10,12,16,18H,2-4H2,1H3
InChIKeyIDWWKHCLGBGMCC-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.08
Rot. Bonds5

About N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine

N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 43288082) has the molecular formula C16H18INS and a molecular weight of 383.30 g/mol. Its IUPAC name is N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine
PubChem CID43288082
Molecular FormulaC16H18INS
Molecular Weight383.30 g/mol
Exact Mass383.02
IUPAC NameN-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNC(c1ccc(-c2ccc(I)cc2)s1)C1CC1
InChIInChI=1S/C16H18INS/c1-2-18-16(12-3-4-12)15-10-9-14(19-15)11-5-7-13(17)8-6-11/h5-10,12,16,18H,2-4H2,1H3
InChIKeyIDWWKHCLGBGMCC-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.08
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

2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817785
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Tifacogin
CID 961320
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-cyclopropylmethyl-amine
CID 10424083
Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
N-[(3-methylthiophen-2-yl)methyl]cyclohexanamine
CID 4721499
Phenethyl-thiophen-2-ylmethyl-amine hydrochloride
CID 24746854
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
N-[2-(4-fluorophenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]amine
CID 1817795
4-cyclopropyl-4H,5H,6H,7H-thieno(3,2-c)pyridine
CID 6485297
N-Methyl-N-(3-thien-2-ylbenzyl)amine
CID 18525772
N-benzyl(5-methyl-2-thienyl)methanamine
CID 4721388

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine (CID 43288082) is N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine is CCNC(c1ccc(-c2ccc(I)cc2)s1)C1CC1.
What is the InChIKey of N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is IDWWKHCLGBGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18INS/c1-2-18-16(12-3-4-12)15-10-9-14(19-15)11-5-7-13(17)8-6-11/h5-10,12,16,18H,2-4H2,1H3.
What are the key properties of N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine?
N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 383.30 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-[5-(4-iodophenyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 43288082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).