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

C13H23BrN2S — CID 62561559

IUPACN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(C)CCNCc1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-4-12(5-2)16(3)7-6-15-9-13-8-11(14)10-17-13/h8,10,12,15H,4-7,9H2,1-3H3
InChIKeyNPNVOPBQOLNTFR-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.72
Rot. Bonds8

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

N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine (PubChem CID 62561559) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
PubChem CID62561559
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(C)CCNCc1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-4-12(5-2)16(3)7-6-15-9-13-8-11(14)10-17-13/h8,10,12,15H,4-7,9H2,1-3H3
InChIKeyNPNVOPBQOLNTFR-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.72
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'-(4-methylpentan-2-yl)ethane-1,2-diamine
CID 62556848
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
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
3-[(4-bromothiophen-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926272
N'-methyl-N-[(3-methylthiophen-2-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 62561180
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62557238

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine (CID 62561559) is N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine is CCC(CC)N(C)CCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine?
The InChIKey is NPNVOPBQOLNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-4-12(5-2)16(3)7-6-15-9-13-8-11(14)10-17-13/h8,10,12,15H,4-7,9H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine has a molecular weight of 319.31 g/mol, XLogP of 3.72, 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'-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 62561559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).