N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine

C14H21BrN4S — CID 66162804

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
SMILESCC(C)n1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H21BrN4S/c1-10(2)19-9-17-6-13(19)12(5-16)18(3)7-11-4-14(15)20-8-11/h4,6,8-10,12H,5,7,16H2,1-3H3
InChIKeyBQXYIDUXKXFGTI-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.42
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine (PubChem CID 66162804) has the molecular formula C14H21BrN4S and a molecular weight of 357.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
PubChem CID66162804
Molecular FormulaC14H21BrN4S
Molecular Weight357.32 g/mol
Exact Mass356.07
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
SMILESCC(C)n1cncc1C(CN)N(C)Cc1csc(Br)c1
InChIInChI=1S/C14H21BrN4S/c1-10(2)19-9-17-6-13(19)12(5-16)18(3)7-11-4-14(15)20-8-11/h4,6,8-10,12H,5,7,16H2,1-3H3
InChIKeyBQXYIDUXKXFGTI-UHFFFAOYSA-N
XLogP3.42
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-1-(3-ethylimidazol-4-yl)-N-methylethane-1,2-diamine
CID 66135324
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propylimidazol-4-yl)ethane-1,2-diamine
CID 66130408
N-[(2-bromophenyl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 66163608
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580
N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
CID 79579106
1-(3-propan-2-ylimidazol-4-yl)-N,N-dipropylethane-1,2-diamine
CID 66164186
2-N-[(5-bromothiophen-3-yl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 54982725
N-ethyl-N-phenyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 66163795
1-(3-ethylimidazol-4-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 66135725
N-[(5-bromothiophen-3-yl)methyl]-1-(2-chloro-6-methoxyphenyl)-N-methylethane-1,2-diamine
CID 104816285
N-(2-methoxyethyl)-N-propan-2-yl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine
CID 82948271
1-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438454

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine (CID 66162804) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine is CC(C)n1cncc1C(CN)N(C)Cc1csc(Br)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine?
The InChIKey is BQXYIDUXKXFGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4S/c1-10(2)19-9-17-6-13(19)12(5-16)18(3)7-11-4-14(15)20-8-11/h4,6,8-10,12H,5,7,16H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine has a molecular weight of 357.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(3-propan-2-ylimidazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 66162804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).