N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine

C16H22BrN3S — CID 106906183

IUPACN-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C16H22BrN3S/c1-3-7-18-9-14-5-4-6-15(19-14)10-20(2)11-16-8-13(17)12-21-16/h4-6,8,12,18H,3,7,9-11H2,1-2H3
InChIKeyCPBMUAMOQOEAJR-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.04
Rot. Bonds8

About N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine

N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine (PubChem CID 106906183) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
PubChem CID106906183
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC NameN-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(CN(C)Cc2cc(Br)cs2)n1
InChIInChI=1S/C16H22BrN3S/c1-3-7-18-9-14-5-4-6-15(19-14)10-20(2)11-16-8-13(17)12-21-16/h4-6,8,12,18H,3,7,9-11H2,1-2H3
InChIKeyCPBMUAMOQOEAJR-UHFFFAOYSA-N
XLogP4.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]propan-1-amine
CID 11501840
N-[[6-[[methyl(propan-2-yl)amino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106905577
N-[[6-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906373
N-[[6-[[methyl(oxan-4-ylmethyl)amino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906637
N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
CID 62430992
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
2-methyl-N-[[6-[[methyl(propyl)amino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106905697
N-[[6-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906020
N-[(4-bromothiophen-2-yl)methyl]-N,4-dimethyl-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 62767191
N-[[6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]ethanamine
CID 106906102
N-[(4-bromothiophen-2-yl)methyl]-4-fluoro-N-methyl-2-(propylaminomethyl)aniline
CID 63552121
N-methyl-N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]cyclohexanamine
CID 106905570

Frequently Asked Questions

What is the IUPAC name of N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine (CID 106906183) is N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine is CCCNCc1cccc(CN(C)Cc2cc(Br)cs2)n1.
What is the InChIKey of N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is CPBMUAMOQOEAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-3-7-18-9-14-5-4-6-15(19-14)10-20(2)11-16-8-13(17)12-21-16/h4-6,8,12,18H,3,7,9-11H2,1-2H3.
What are the key properties of N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine?
N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 368.34 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 106906183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).