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

C11H14ClNS — CID 106227166

IUPACN-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Cl)cs1
InChIInChI=1S/C11H14ClNS/c1-3-5-10(4-2)13-7-11-6-9(12)8-14-11/h2,6,8,10,13H,3,5,7H2,1H3
InChIKeyCAWXKVIBFXVGIN-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.29
Rot. Bonds5

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

N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine (PubChem CID 106227166) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
PubChem CID106227166
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(Cl)cs1
InChIInChI=1S/C11H14ClNS/c1-3-5-10(4-2)13-7-11-6-9(12)8-14-11/h2,6,8,10,13H,3,5,7H2,1H3
InChIKeyCAWXKVIBFXVGIN-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227304
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[(4-bromo-5-methylthiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106226201
N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
N-[(4-chlorothiophen-2-yl)methyl]prop-2-yn-1-amine
CID 79420548
N-[(3-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234241
N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
CID 106230137
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
(1R)-1-(4-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81352477
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
(1R)-1-(2-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81377663

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine (CID 106227166) is N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(Cl)cs1.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine?
The InChIKey is CAWXKVIBFXVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-3-5-10(4-2)13-7-11-6-9(12)8-14-11/h2,6,8,10,13H,3,5,7H2,1H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine?
N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine has a molecular weight of 227.76 g/mol, XLogP of 3.29, 5 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]hex-1-yn-3-amine is sourced from PubChem (CID 106227166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).