N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine

C10H12BrNS — CID 115656497

IUPACN-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(Br)s1
InChIInChI=1S/C10H12BrNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h1,5-6,12H,3-4,7-8H2
InChIKeyOAHROZAODVSSIF-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.01
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine

N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine (PubChem CID 115656497) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
PubChem CID115656497
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(Br)s1
InChIInChI=1S/C10H12BrNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h1,5-6,12H,3-4,7-8H2
InChIKeyOAHROZAODVSSIF-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
N-[(5-bromothiophen-2-yl)methyl]-4-chloropentan-1-amine
CID 106121901
N-[(5-bromothiophen-2-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923022
N-[(5-methylthiophen-2-yl)methyl]but-3-yn-1-amine
CID 63656860
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]thiophene-2-carbonitrile
CID 103729197
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine (CID 115656497) is N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine is C#CCCCNCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine?
The InChIKey is OAHROZAODVSSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h1,5-6,12H,3-4,7-8H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine?
N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine has a molecular weight of 258.18 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 115656497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).