2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C14H15ClN2S — CID 114522622

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Cl)s1)CC2
InChIInChI=1S/C14H15ClN2S/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2
InChIKeyICKRZYCFHGGDFO-UHFFFAOYSA-N
MW278.81 g/mol
LogP3.54
Rot. Bonds2

About 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522622) has the molecular formula C14H15ClN2S and a molecular weight of 278.81 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522622
Molecular FormulaC14H15ClN2S
Molecular Weight278.81 g/mol
Exact Mass278.06
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(Cc1ccc(Cl)s1)CC2
InChIInChI=1S/C14H15ClN2S/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2
InChIKeyICKRZYCFHGGDFO-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 102841985
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-[(5-bromofuran-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522016
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 106817889
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
2-[(2-bromo-4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522273
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114523963
2-[(3,4-dimethylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114521933
4-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzene-1,2-diol
CID 114522372
2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522440
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522540

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522622) is 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(Cc1ccc(Cl)s1)CC2.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is ICKRZYCFHGGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S/c15-14-5-4-11(18-14)8-17-7-6-10-2-1-3-13(16)12(10)9-17/h1-5H,6-9,16H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 278.81 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).