1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine

C12H20BrNOS — CID 115633537

IUPAC1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-3-6-14-11(5-4-7-15-2)12-8-10(13)9-16-12/h8-9,11,14H,3-7H2,1-2H3
InChIKeyJYXWSQYATWIOFT-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.98
Rot. Bonds8

About 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine

1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 115633537) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine
PubChem CID115633537
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cc(Br)cs1
InChIInChI=1S/C12H20BrNOS/c1-3-6-14-11(5-4-7-15-2)12-8-10(13)9-16-12/h8-9,11,14H,3-7H2,1-2H3
InChIKeyJYXWSQYATWIOFT-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.98
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

4-methoxy-1-(4-methoxythiophen-2-yl)-N-propylbutan-1-amine
CID 105054949
1-(5-bromo-2-pyridinyl)-4-methoxy-N-propylbutan-1-amine
CID 114856960
4-methoxy-1-(3-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79989421
4-methoxy-1-(4-methyl-1,3-thiazol-5-yl)-N-propylbutan-1-amine
CID 105190197
4-methoxy-1-(5-methylfuran-3-yl)-N-propylbutan-1-amine
CID 105054890
1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 107985503
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
4-methoxy-1-(2,3,4,5,6-pentafluorophenyl)-N-propylbutan-1-amine
CID 105054797
N-[1-(4-bromothiophen-2-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 83176142
N-[2-(5-bromo-2-pyridinyl)-1-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104802222
1-(4-bromothiophen-2-yl)butylhydrazine
CID 105222377
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine (CID 115633537) is 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is JYXWSQYATWIOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-3-6-14-11(5-4-7-15-2)12-8-10(13)9-16-12/h8-9,11,14H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine?
1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 306.27 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 115633537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).