N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine

C13H14BrClN2S — CID 105166826

IUPACN-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1Cl)c1cscc1Br
InChIInChI=1S/C13H14BrClN2S/c1-2-4-17-13(10-7-18-8-11(10)14)9-3-5-16-6-12(9)15/h3,5-8,13,17H,2,4H2,1H3
InChIKeyZIHYNIYMVOJFAV-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.65
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine (PubChem CID 105166826) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
PubChem CID105166826
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC NameN-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1ccncc1Cl)c1cscc1Br
InChIInChI=1S/C13H14BrClN2S/c1-2-4-17-13(10-7-18-8-11(10)14)9-3-5-16-6-12(9)15/h3,5-8,13,17H,2,4H2,1H3
InChIKeyZIHYNIYMVOJFAV-UHFFFAOYSA-N
XLogP4.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-3-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105010601
N-[(3-chloro-4-pyridinyl)-(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 105144863
N-[(3-chloro-4-pyridinyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141874
N-[(3-chloro-4-pyridinyl)-(2-methylphenyl)methyl]propan-1-amine
CID 105094789
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
1-(3-chloro-4-pyridinyl)-2-methyl-N-propylpropan-1-amine
CID 105078256
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 105175887
N-[(3-chloro-4-pyridinyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 105149426
N-[(4-bromothiophen-3-yl)-(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 115530960
N-[(4-bromothiophen-3-yl)-(2,3,4-trifluorophenyl)methyl]propan-1-amine
CID 105010456

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine (CID 105166826) is N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine is CCCNC(c1ccncc1Cl)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine?
The InChIKey is ZIHYNIYMVOJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-2-4-17-13(10-7-18-8-11(10)14)9-3-5-16-6-12(9)15/h3,5-8,13,17H,2,4H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine has a molecular weight of 345.69 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 105166826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).