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

C13H23BrN2S — CID 62430992

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
SMILESCCCNCCCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-3-6-15-7-4-5-8-16(2)10-13-9-12(14)11-17-13/h9,11,15H,3-8,10H2,1-2H3
InChIKeyRAQWTGRXYNXVGG-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.72
Rot. Bonds9

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

N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine (PubChem CID 62430992) 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-propylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
PubChem CID62430992
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
SMILESCCCNCCCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-3-6-15-7-4-5-8-16(2)10-13-9-12(14)11-17-13/h9,11,15H,3-8,10H2,1-2H3
InChIKeyRAQWTGRXYNXVGG-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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-ethyl-N'-methylbutane-1,4-diamine
CID 62430991
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62430100
N'-[(4-bromophenyl)methyl]-N'-methyl-N-propylpentane-1,5-diamine
CID 62411901
N'-methyl-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propylbutane-1,4-diamine
CID 62428102
N-[[6-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106906183
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
N'-methyl-N-propyl-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 61386692
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
5-(4-bromothiophen-2-yl)-N-propylpent-3-en-1-amine
CID 79592758
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143
3-(4-bromothiophen-2-yl)-N-ethylpropan-1-amine
CID 62530402

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine (CID 62430992) is N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine is CCCNCCCCN(C)Cc1cc(Br)cs1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine?
The InChIKey is RAQWTGRXYNXVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-3-6-15-7-4-5-8-16(2)10-13-9-12(14)11-17-13/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine?
N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine has a molecular weight of 319.31 g/mol, XLogP of 3.72, 9 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-propylbutane-1,4-diamine is sourced from PubChem (CID 62430992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).