N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine

C14H22BrNO2S — CID 116765142

IUPACN-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1(OC)CCOCC1
InChIInChI=1S/C14H22BrNO2S/c1-3-7-16-13(12-11(15)4-10-19-12)14(17-2)5-8-18-9-6-14/h4,10,13,16H,3,5-9H2,1-2H3
InChIKeyJQYDATBXWQZJHE-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.75
Rot. Bonds6

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

N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine (PubChem CID 116765142) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
PubChem CID116765142
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1sccc1Br)C1(OC)CCOCC1
InChIInChI=1S/C14H22BrNO2S/c1-3-7-16-13(12-11(15)4-10-19-12)14(17-2)5-8-18-9-6-14/h4,10,13,16H,3,5-9H2,1-2H3
InChIKeyJQYDATBXWQZJHE-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3-bromothiophen-2-yl)-(4-ethoxyoxan-4-yl)methyl]hydrazine
CID 105276955
N-[(1-methoxycycloheptyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116770493
N-[(4-ethylphenyl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765167
N-[(3-bromothiophen-2-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105173124
N-[(1-methoxy-4-methylcyclohexyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116766820
N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
CID 116770975
N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
CID 116768848
N-[(3-ethylphenyl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765233
1-(3-bromothiophen-2-yl)-1-(1-methoxycyclohexyl)-N-methylmethanamine
CID 116762885
N-[3,4-dihydro-2H-pyran-6-yl-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 102648121
1-(4-methoxyoxan-4-yl)-2-methyl-N-propylpropan-1-amine
CID 116765183
N-[(3-bromofuran-2-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methyl]propan-1-amine
CID 116769675

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine (CID 116765142) is N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine is CCCNC(c1sccc1Br)C1(OC)CCOCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine?
The InChIKey is JQYDATBXWQZJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-3-7-16-13(12-11(15)4-10-19-12)14(17-2)5-8-18-9-6-14/h4,10,13,16H,3,5-9H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 116765142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).