N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine

C16H20BrNS — CID 107876038

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
SMILESCC(C)C(CNCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C16H20BrNS/c1-12(2)15(13-6-4-3-5-7-13)11-18-10-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyZJZVNNFOWQPFTM-UHFFFAOYSA-N
MW338.31 g/mol
LogP5.04
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine

N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine (PubChem CID 107876038) has the molecular formula C16H20BrNS and a molecular weight of 338.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
PubChem CID107876038
Molecular FormulaC16H20BrNS
Molecular Weight338.31 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
SMILESCC(C)C(CNCc1ccc(Br)s1)c1ccccc1
InChIInChI=1S/C16H20BrNS/c1-12(2)15(13-6-4-3-5-7-13)11-18-10-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3
InChIKeyZJZVNNFOWQPFTM-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
CID 107876117
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylbutan-1-amine
CID 103617029
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(2-chlorophenyl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107875777
methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 20748992
(2S)-N-[(5-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833502
4-methyl-N-(3-methyl-2-phenylbutyl)pentan-1-amine
CID 107876045
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
N-[(5-bromothiophen-2-yl)methyl]-1-phenylpropan-2-amine
CID 63012083

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine (CID 107876038) is N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine is CC(C)C(CNCc1ccc(Br)s1)c1ccccc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine?
The InChIKey is ZJZVNNFOWQPFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNS/c1-12(2)15(13-6-4-3-5-7-13)11-18-10-14-8-9-16(17)19-14/h3-9,12,15,18H,10-11H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine has a molecular weight of 338.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine is sourced from PubChem (CID 107876038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).