N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine

C16H20BrNO2S — CID 79590634

IUPACN-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OC)cc1-c1cscc1Br
InChIInChI=1S/C16H20BrNO2S/c1-4-5-18-8-11-6-15(19-2)16(20-3)7-12(11)13-9-21-10-14(13)17/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKFDHHBAOKBTWRG-UHFFFAOYSA-N
MW370.31 g/mol
LogP4.69
Rot. Bonds7

About N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine

N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine (PubChem CID 79590634) has the molecular formula C16H20BrNO2S and a molecular weight of 370.31 g/mol. Its IUPAC name is N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine
PubChem CID79590634
Molecular FormulaC16H20BrNO2S
Molecular Weight370.31 g/mol
Exact Mass369.04
IUPAC NameN-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OC)cc1-c1cscc1Br
InChIInChI=1S/C16H20BrNO2S/c1-4-5-18-8-11-6-15(19-2)16(20-3)7-12(11)13-9-21-10-14(13)17/h6-7,9-10,18H,4-5,8H2,1-3H3
InChIKeyKFDHHBAOKBTWRG-UHFFFAOYSA-N
XLogP4.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 54.69
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-[(4,5-dimethoxy-2-pyrimidin-5-ylphenyl)methyl]propan-1-amine
CID 62490002
N-[[5-(4-bromothiophen-3-yl)-2-methoxyphenyl]methyl]ethanamine
CID 79601552
N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 61033659
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720726
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine (CID 79590634) is N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine is CCCNCc1cc(OC)c(OC)cc1-c1cscc1Br.
What is the InChIKey of N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine?
The InChIKey is KFDHHBAOKBTWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2S/c1-4-5-18-8-11-6-15(19-2)16(20-3)7-12(11)13-9-21-10-14(13)17/h6-7,9-10,18H,4-5,8H2,1-3H3.
What are the key properties of N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine?
N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine has a molecular weight of 370.31 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromothiophen-3-yl)-4,5-dimethoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 79590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).