4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine

C14H25BrN2S — CID 43431888

IUPAC4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1csc(Br)c1
InChIInChI=1S/C14H25BrN2S/c1-4-17(5-2)8-6-7-12(3)16-10-13-9-14(15)18-11-13/h9,11-12,16H,4-8,10H2,1-3H3
InChIKeyCVBYRODGUIRCDT-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.11
Rot. Bonds9

About 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 43431888) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID43431888
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1csc(Br)c1
InChIInChI=1S/C14H25BrN2S/c1-4-17(5-2)8-6-7-12(3)16-10-13-9-14(15)18-11-13/h9,11-12,16H,4-8,10H2,1-3H3
InChIKeyCVBYRODGUIRCDT-UHFFFAOYSA-N
XLogP4.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine (CID 43431888) is 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)NCc1csc(Br)c1.
What is the InChIKey of 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is CVBYRODGUIRCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-4-17(5-2)8-6-7-12(3)16-10-13-9-14(15)18-11-13/h9,11-12,16H,4-8,10H2,1-3H3.
What are the key properties of 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 333.34 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-3-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 43431888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).