N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine

C10H12ClNS — CID 104806987

IUPACN-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(Cl)s1
InChIInChI=1S/C10H12ClNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h5-6,12H,4,7-8H2,1H3
InChIKeyMWAWBJHEDYHGPL-UHFFFAOYSA-N
MW213.73 g/mol
LogP2.90
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine

N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine (PubChem CID 104806987) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
PubChem CID104806987
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1ccc(Cl)s1
InChIInChI=1S/C10H12ClNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h5-6,12H,4,7-8H2,1H3
InChIKeyMWAWBJHEDYHGPL-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 52.90
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'}

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Related Compounds

5-[(pent-3-ynylamino)methyl]thiophene-2-carboxylic acid
CID 103266554
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol
CID 126834125
N-[(5-chlorothiophen-2-yl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580132
N-[(5-chlorothiophen-2-yl)methyl]-2-ethylsulfanylethanamine
CID 62576712
N-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 62567503
2-butylsulfanyl-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 62578252
N-[(5-chlorothiophen-2-yl)methyl]-N'-[2-(dimethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 63726347
N-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-N'-propylethane-1,2-diamine
CID 62559997
2-(2-chloroethoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 65023787
1-(5-chlorothiophen-2-yl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 55598709

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine (CID 104806987) is N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine is CC#CCCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine?
The InChIKey is MWAWBJHEDYHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-2-3-4-7-12-8-9-5-6-10(11)13-9/h5-6,12H,4,7-8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine?
N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine has a molecular weight of 213.73 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 104806987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).