N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C12H21BrN2S — CID 115581259

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyIYFQYMBTTMABJB-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.33
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 115581259) has the molecular formula C12H21BrN2S and a molecular weight of 305.29 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID115581259
Molecular FormulaC12H21BrN2S
Molecular Weight305.29 g/mol
Exact Mass304.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNCc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3
InChIKeyIYFQYMBTTMABJB-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 107165869
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
5-bromo-N-[(4-bromothiophen-2-yl)methyl]pentan-1-amine
CID 107320315
5-(ethylaminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]thiophene-3-sulfonamide
CID 106095124
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28834395
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 113222725
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 115581259) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is IYFQYMBTTMABJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-10(2)15(3)6-4-5-14-8-12-7-11(13)9-16-12/h7,9-10,14H,4-6,8H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 305.29 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 115581259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).