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

C12H21BrN2S — CID 62430991

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
SMILESCCNCCCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-14-6-4-5-7-15(2)9-12-8-11(13)10-16-12/h8,10,14H,3-7,9H2,1-2H3
InChIKeyHDTYXVQJNVCCIU-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.33
Rot. Bonds8

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

N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine (PubChem CID 62430991) has the molecular formula C12H21BrN2S and a molecular weight of 305.28 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
PubChem CID62430991
Molecular FormulaC12H21BrN2S
Molecular Weight305.28 g/mol
Exact Mass304.06
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
SMILESCCNCCCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H21BrN2S/c1-3-14-6-4-5-7-15(2)9-12-8-11(13)10-16-12/h8,10,14H,3-7,9H2,1-2H3
InChIKeyHDTYXVQJNVCCIU-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
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-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
CID 62430992
3-(4-bromothiophen-2-yl)-N-ethylpropan-1-amine
CID 62530402
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 55090281
N'-[(4-bromophenyl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62412779
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
5-[(4-bromothiophen-2-yl)methyl-methylamino]-2,2-dimethylpentanoic acid
CID 65255143
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62430100
N-(3-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 55196446
N'-[(4-bromothiophen-2-yl)methyl]-N-(4-chlorophenyl)-N'-methylethane-1,2-diamine
CID 63503741
N,N'-diethyl-N'-methylbutane-1,4-diamine
CID 62418557
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine (CID 62430991) is N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine is CCNCCCCN(C)Cc1cc(Br)cs1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine?
The InChIKey is HDTYXVQJNVCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-3-14-6-4-5-7-15(2)9-12-8-11(13)10-16-12/h8,10,14H,3-7,9H2,1-2H3.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine?
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine has a molecular weight of 305.28 g/mol, XLogP of 3.33, 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-ethyl-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 62430991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).