N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine

C15H24INS — CID 104989415

IUPACN-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)C1CCC(C)C(C)C1
InChIInChI=1S/C15H24INS/c1-4-17-15(13-8-14(16)18-9-13)12-6-5-10(2)11(3)7-12/h8-12,15,17H,4-7H2,1-3H3
InChIKeyMBMDKOFHKIFZMI-UHFFFAOYSA-N
MW377.34 g/mol
LogP5.08
Rot. Bonds4

About N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine

N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine (PubChem CID 104989415) has the molecular formula C15H24INS and a molecular weight of 377.34 g/mol. Its IUPAC name is N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine
PubChem CID104989415
Molecular FormulaC15H24INS
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC NameN-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1csc(I)c1)C1CCC(C)C(C)C1
InChIInChI=1S/C15H24INS/c1-4-17-15(13-8-14(16)18-9-13)12-6-5-10(2)11(3)7-12/h8-12,15,17H,4-7H2,1-3H3
InChIKeyMBMDKOFHKIFZMI-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
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

N-[(5-iodothiophen-3-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104988096
N-[(3,4-dimethylcyclohexyl)-pyridin-4-ylmethyl]ethanamine
CID 64738432
N-[(3-bromophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 64739441
N-[(5-iodothiophen-3-yl)-(2-phenylcyclopropyl)methyl]ethanamine
CID 105052605
N-[(3,4-dimethylcyclohexyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 65195505
N-[(3,4-dimethylcyclohexyl)-(4-iodophenyl)methyl]propan-1-amine
CID 104989552
N-[(5-bromofuran-2-yl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 104989489
N-[(5-bromothiophen-3-yl)-cyclopentylmethyl]ethanamine
CID 105080844
1-(3,5-dimethylcyclohexyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 104988711
N-[(5-bromothiophen-3-yl)-(oxan-4-yl)methyl]ethanamine
CID 105147150
N-[(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methyl]ethanamine
CID 107539367
N-[(3,4-dimethylcyclohexyl)-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 104989448

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine (CID 104989415) is N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine is CCNC(c1csc(I)c1)C1CCC(C)C(C)C1.
What is the InChIKey of N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
The InChIKey is MBMDKOFHKIFZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24INS/c1-4-17-15(13-8-14(16)18-9-13)12-6-5-10(2)11(3)7-12/h8-12,15,17H,4-7H2,1-3H3.
What are the key properties of N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine?
N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine has a molecular weight of 377.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 104989415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).