N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine

C17H21BrN2S — CID 43280572

IUPACN-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCc2sccc2C1
InChIInChI=1S/C17H21BrN2S/c1-2-7-19-11-13-3-4-15(18)10-16(13)20-8-5-17-14(12-20)6-9-21-17/h3-4,6,9-10,19H,2,5,7-8,11-12H2,1H3
InChIKeyJNTLCTADACGNJO-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.57
Rot. Bonds5

About N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine (PubChem CID 43280572) has the molecular formula C17H21BrN2S and a molecular weight of 365.34 g/mol. Its IUPAC name is N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
PubChem CID43280572
Molecular FormulaC17H21BrN2S
Molecular Weight365.34 g/mol
Exact Mass364.06
IUPAC NameN-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCc2sccc2C1
InChIInChI=1S/C17H21BrN2S/c1-2-7-19-11-13-3-4-15(18)10-16(13)20-8-5-17-14(12-20)6-9-21-17/h3-4,6,9-10,19H,2,5,7-8,11-12H2,1H3
InChIKeyJNTLCTADACGNJO-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
5-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzonitrile
CID 113238331
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 63217536
N-[[4-bromo-2-(2,4-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 63551604
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
1-[4-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]propan-2-amine
CID 114860254
N-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]cyclopropanamine
CID 43280580
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylaniline
CID 62588261
N-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 63051748

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine (CID 43280572) is N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCc2sccc2C1.
What is the InChIKey of N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine?
The InChIKey is JNTLCTADACGNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2S/c1-2-7-19-11-13-3-4-15(18)10-16(13)20-8-5-17-14(12-20)6-9-21-17/h3-4,6,9-10,19H,2,5,7-8,11-12H2,1H3.
What are the key properties of N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine has a molecular weight of 365.34 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43280572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).