N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H22INS — CID 82689981

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCC1CC2CCC1C2
InChIInChI=1S/C16H22INS/c17-16-8-13-14(2-1-3-15(13)19-16)18-9-12-7-10-4-5-11(12)6-10/h8,10-12,14,18H,1-7,9H2
InChIKeyIDUUQZLUEAVNSQ-UHFFFAOYSA-N
MW387.33 g/mol
LogP4.76
Rot. Bonds3

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689981) has the molecular formula C16H22INS and a molecular weight of 387.33 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689981
Molecular FormulaC16H22INS
Molecular Weight387.33 g/mol
Exact Mass387.05
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESIc1cc2c(s1)CCCC2NCC1CC2CCC1C2
InChIInChI=1S/C16H22INS/c17-16-8-13-14(2-1-3-15(13)19-16)18-9-12-7-10-4-5-11(12)6-10/h8,10-12,14,18H,1-7,9H2
InChIKeyIDUUQZLUEAVNSQ-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687105
2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011358
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
N',N'-diethyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethane-1,2-diamine
CID 82687027
2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]phenol
CID 114331527
2-iodo-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106259645
2-ethyl-2-[[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]butan-1-ol
CID 106250834
N-[2-[(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]methanesulfonamide
CID 82686031
N-[[1-(dimethylamino)cyclohexyl]methyl]-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687214
2-iodo-N-(2-phenylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689738
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrrol-1-amine
CID 82689715

Frequently Asked Questions

What is the IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689981) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Ic1cc2c(s1)CCCC2NCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IDUUQZLUEAVNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INS/c17-16-8-13-14(2-1-3-15(13)19-16)18-9-12-7-10-4-5-11(12)6-10/h8,10-12,14,18H,1-7,9H2.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 387.33 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).