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

C14H25BrN2S — CID 62430100

IUPAC4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H25BrN2S/c1-4-7-16-8-5-6-12(2)17(3)10-14-9-13(15)11-18-14/h9,11-12,16H,4-8,10H2,1-3H3
InChIKeySPIZUQXQJJCWJJ-UHFFFAOYSA-N
MW333.34 g/mol
LogP4.11
Rot. Bonds9

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

4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (PubChem CID 62430100) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
PubChem CID62430100
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
SMILESCCCNCCCC(C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H25BrN2S/c1-4-7-16-8-5-6-12(2)17(3)10-14-9-13(15)11-18-14/h9,11-12,16H,4-8,10H2,1-3H3
InChIKeySPIZUQXQJJCWJJ-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

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
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 115581259
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62430991
4-N-[(2-chlorophenyl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine
CID 62412616
4-N-ethyl-1-N-propyl-4-N-(thiophen-2-ylmethyl)pentane-1,4-diamine
CID 62462942
4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methyl-1-N-propan-2-ylpentane-1,4-diamine
CID 62463683
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
4-N-methyl-1-N-(2-methylpropyl)-4-N-(2-thiophen-2-ylethyl)pentane-1,4-diamine
CID 79494469
5-(4-bromothiophen-2-yl)-N-propylpent-3-en-1-amine
CID 79592758
2-N-[(4-bromothiophen-2-yl)methyl]-1-N,2-N,3-trimethylbutane-1,2-diamine
CID 62431153
4-N-butyl-4-N-methyl-1-N-(2-methylpropyl)pentane-1,4-diamine
CID 62425136

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The IUPAC name of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine (CID 62430100) is 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The canonical SMILES for 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is CCCNCCCC(C)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
The InChIKey is SPIZUQXQJJCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-4-7-16-8-5-6-12(2)17(3)10-14-9-13(15)11-18-14/h9,11-12,16H,4-8,10H2,1-3H3.
What are the key properties of 4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine?
4-N-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-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-[(4-bromothiophen-2-yl)methyl]-4-N-methyl-1-N-propylpentane-1,4-diamine is sourced from PubChem (CID 62430100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).