1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine

C16H20BrNS — CID 80535854

IUPAC1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine
SMILESCCNC(c1sccc1Br)C(CC)c1ccccc1
InChIInChI=1S/C16H20BrNS/c1-3-13(12-8-6-5-7-9-12)15(18-4-2)16-14(17)10-11-19-16/h5-11,13,15,18H,3-4H2,1-2H3
InChIKeyKQEAOTZDFPNENN-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.36
Rot. Bonds6

About 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine

1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine (PubChem CID 80535854) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine
PubChem CID80535854
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC Name1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine
SMILESCCNC(c1sccc1Br)C(CC)c1ccccc1
InChIInChI=1S/C16H20BrNS/c1-3-13(12-8-6-5-7-9-12)15(18-4-2)16-14(17)10-11-19-16/h5-11,13,15,18H,3-4H2,1-2H3
InChIKeyKQEAOTZDFPNENN-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromothiophen-2-yl)-N-methyl-2-phenylbutan-1-amine
CID 80534954
1-(3-bromothiophen-2-yl)-N-ethyl-2-methoxy-2-phenylethanamine
CID 116773064
1-(3-bromothiophen-2-yl)-N,3-dimethyl-2-phenylpentan-1-amine
CID 80534878
1-(3-chlorothiophen-2-yl)-2-phenyl-N-propylbutan-1-amine
CID 80529506
N-ethyl-1-(furan-3-yl)-2-phenylbutan-1-amine
CID 115855374
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-2-phenylbutan-1-amine
CID 106464980
1-(3-bromothiophen-2-yl)-N-ethylprop-2-yn-1-amine
CID 104995685
1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
CID 80535832
N-[(3-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80536090
4-(3-bromothiophen-2-yl)-N-ethyl-1-phenylbutan-1-amine
CID 64500989
1-(3-bromothiophen-2-yl)-2-phenylethane-1,2-diol
CID 103459382

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine (CID 80535854) is 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine is CCNC(c1sccc1Br)C(CC)c1ccccc1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine?
The InChIKey is KQEAOTZDFPNENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-3-13(12-8-6-5-7-9-12)15(18-4-2)16-14(17)10-11-19-16/h5-11,13,15,18H,3-4H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine?
1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine has a molecular weight of 338.31 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-ethyl-2-phenylbutan-1-amine is sourced from PubChem (CID 80535854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).