N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine

C16H21BrN2S — CID 102830937

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine
SMILESCc1sc(CNCc2ccccc2CN(C)C)cc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-16(17)8-15(20-12)10-18-9-13-6-4-5-7-14(13)11-19(2)3/h4-8,18H,9-11H2,1-3H3
InChIKeyBKDTWAPZIRFHKO-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.17
Rot. Bonds6

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine (PubChem CID 102830937) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine
PubChem CID102830937
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine
SMILESCc1sc(CNCc2ccccc2CN(C)C)cc1Br
InChIInChI=1S/C16H21BrN2S/c1-12-16(17)8-15(20-12)10-18-9-13-6-4-5-7-14(13)11-19(2)3/h4-8,18H,9-11H2,1-3H3
InChIKeyBKDTWAPZIRFHKO-UHFFFAOYSA-N
XLogP4.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
1-(2-bromophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102834984
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-phenylpropan-1-amine
CID 102831045
1-(4-bromo-5-methylthiophen-2-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 102837233
1-[2-[(dimethylamino)methyl]phenyl]-N-[(2,3-dimethylphenyl)methyl]methanamine
CID 60669298
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 114008920
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 102834709
2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 102837149
1-[[(4-bromo-5-methylthiophen-2-yl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 102837189
3-[2-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 102837191
N-[[2-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-ethylethanamine
CID 28879716
1-(4-bromo-5-methylthiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 102834932

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine (CID 102830937) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine is Cc1sc(CNCc2ccccc2CN(C)C)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine?
The InChIKey is BKDTWAPZIRFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12-16(17)8-15(20-12)10-18-9-13-6-4-5-7-14(13)11-19(2)3/h4-8,18H,9-11H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine has a molecular weight of 353.33 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine is sourced from PubChem (CID 102830937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).