N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H27IN2S — CID 82687214

IUPACN-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN(C)C1(CNC2CCCc3sc(I)cc32)CCCCC1
InChIInChI=1S/C17H27IN2S/c1-20(2)17(9-4-3-5-10-17)12-19-14-7-6-8-15-13(14)11-16(18)21-15/h11,14,19H,3-10,12H2,1-2H3
InChIKeyCUMVTPXQYUNFNB-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.58
Rot. Bonds4

About N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687214) has the molecular formula C17H27IN2S and a molecular weight of 418.39 g/mol. Its IUPAC name is N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687214
Molecular FormulaC17H27IN2S
Molecular Weight418.39 g/mol
Exact Mass418.09
IUPAC NameN-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN(C)C1(CNC2CCCc3sc(I)cc32)CCCCC1
InChIInChI=1S/C17H27IN2S/c1-20(2)17(9-4-3-5-10-17)12-19-14-7-6-8-15-13(14)11-16(18)21-15/h11,14,19H,3-10,12H2,1-2H3
InChIKeyCUMVTPXQYUNFNB-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
CID 82687027
N-(4,4-dimethylcyclohexyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690346
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
N-ethyl-2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 107627206
N-(2,2-dicyclopropylethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690213
N-[(4-ethylphenyl)methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106899394
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031
2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
CID 106250834
2-iodo-N-[3-(4-methylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687483
2-iodo-N-(2-methyl-3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82012145

Frequently Asked Questions

What is the IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687214) is N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CN(C)C1(CNC2CCCc3sc(I)cc32)CCCCC1.
What is the InChIKey of N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CUMVTPXQYUNFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IN2S/c1-20(2)17(9-4-3-5-10-17)12-19-14-7-6-8-15-13(14)11-16(18)21-15/h11,14,19H,3-10,12H2,1-2H3.
What are the key properties of N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 418.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).