2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine

C15H19BrN2S — CID 54982725

IUPAC2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)Cc1ccccc1
InChIInChI=1S/C15H19BrN2S/c1-18(10-13-8-15(16)19-11-13)14(9-17)7-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10,17H2,1H3
InChIKeyCDOSWJMOTOUNCR-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.51
Rot. Bonds6

About 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine

2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine (PubChem CID 54982725) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
PubChem CID54982725
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
SMILESCN(Cc1csc(Br)c1)C(CN)Cc1ccccc1
InChIInChI=1S/C15H19BrN2S/c1-18(10-13-8-15(16)19-11-13)14(9-17)7-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10,17H2,1H3
InChIKeyCDOSWJMOTOUNCR-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420508
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580
2-N-methyl-3-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
CID 65483135
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 62461722
2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420280
N-[(5-bromothiophen-3-yl)methyl]-1-phenylpropan-2-amine
CID 63010723
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(3,4-dimethylphenyl)propan-1-one
CID 63566664
3-[(5-bromothiophen-3-yl)methyl-methylamino]-4,4,4-trifluorobutanoic acid
CID 55148248
N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
CID 104816285
N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
CID 79579106
2-[(5-bromothiophen-3-yl)methyl-methylamino]butanamide
CID 62899718
2-N-[(4-bromophenyl)methyl]-2-N-methyl-4-phenylbutane-1,2-diamine
CID 62879729

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine?
The IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine (CID 54982725) is 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine is CN(Cc1csc(Br)c1)C(CN)Cc1ccccc1.
What is the InChIKey of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine?
The InChIKey is CDOSWJMOTOUNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-18(10-13-8-15(16)19-11-13)14(9-17)7-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10,17H2,1H3.
What are the key properties of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine?
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine has a molecular weight of 339.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 54982725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).