N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine

C9H10ClNS — CID 79427929

IUPACN-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(Cl)cs1
InChIInChI=1S/C9H10ClNS/c1-2-3-4-11-6-9-5-8(10)7-12-9/h1,5,7,11H,3-4,6H2
InChIKeyYXKHYQKJTCRGTN-UHFFFAOYSA-N
MW199.71 g/mol
LogP2.51
Rot. Bonds4

About N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine

N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine (PubChem CID 79427929) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine
PubChem CID79427929
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cc(Cl)cs1
InChIInChI=1S/C9H10ClNS/c1-2-3-4-11-6-9-5-8(10)7-12-9/h1,5,7,11H,3-4,6H2
InChIKeyYXKHYQKJTCRGTN-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 52.51
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-[(4-chlorothiophen-2-yl)methyl]but-3-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-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548
1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]methanamine
CID 79420026
N-[(4-chlorothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 79420468
N-[(4-chlorothiophen-2-yl)methyl]prop-2-en-1-amine
CID 79420637
N-[(4-chlorothiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 107165782
3-[2-[(4-chlorothiophen-2-yl)methylamino]ethyl]-1,1-dimethylurea
CID 83115789
N-[(4-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 107165869
N-[(4-chlorothiophen-2-yl)methyl]-2,2-dimethoxyethanamine
CID 79419390
N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227166
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 79420434
3-[[(4-chlorothiophen-2-yl)methylamino]methyl]pentan-3-ol
CID 79426831
2-[(4-chlorothiophen-2-yl)methyl]-1,1-dimethylhydrazine
CID 83006847

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine (CID 79427929) is N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine is C#CCCNCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine?
The InChIKey is YXKHYQKJTCRGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNS/c1-2-3-4-11-6-9-5-8(10)7-12-9/h1,5,7,11H,3-4,6H2.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine?
N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine has a molecular weight of 199.71 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 79427929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).