N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine

C14H25BrN2S — CID 62556848

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
SMILESCC(C)CC(C)N(C)CCNCc1cc(Br)cs1
InChIInChI=1S/C14H25BrN2S/c1-11(2)7-12(3)17(4)6-5-16-9-14-8-13(15)10-18-14/h8,10-12,16H,5-7,9H2,1-4H3
InChIKeyJKYNHTOKZULMQV-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.97
Rot. Bonds8

About N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine (PubChem CID 62556848) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
PubChem CID62556848
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine
SMILESCC(C)CC(C)N(C)CCNCc1cc(Br)cs1
InChIInChI=1S/C14H25BrN2S/c1-11(2)7-12(3)17(4)6-5-16-9-14-8-13(15)10-18-14/h8,10-12,16H,5-7,9H2,1-4H3
InChIKeyJKYNHTOKZULMQV-UHFFFAOYSA-N
XLogP3.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.97
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-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methylpropylsulfanyl)ethanamine
CID 62576331
N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82944029
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 55089292
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfanylethanamine
CID 62578187
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
N-[(4-bromothiophen-2-yl)methyl]-2-butan-2-ylsulfonylethanamine
CID 106512728
N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
CID 63939322
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560033
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107757286
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine (CID 62556848) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine is CC(C)CC(C)N(C)CCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine?
The InChIKey is JKYNHTOKZULMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-11(2)7-12(3)17(4)6-5-16-9-14-8-13(15)10-18-14/h8,10-12,16H,5-7,9H2,1-4H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(4-methylpentan-2-yl)ethane-1,2-diamine has a molecular weight of 333.34 g/mol, XLogP of 3.97, 8 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'-(4-methylpentan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 62556848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).