2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol

C11H14ClNOS — CID 126834125

IUPAC2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CCC(CO)NCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClNOS/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h5-6,9,13-14H,4,7-8H2,1H3
InChIKeyBYFMWDMOLDYOPI-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.27
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol

2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol (PubChem CID 126834125) has the molecular formula C11H14ClNOS and a molecular weight of 243.76 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol
PubChem CID126834125
Molecular FormulaC11H14ClNOS
Molecular Weight243.76 g/mol
Exact Mass243.05
IUPAC Name2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol
SMILESCC#CCC(CO)NCc1ccc(Cl)s1
InChIInChI=1S/C11H14ClNOS/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h5-6,9,13-14H,4,7-8H2,1H3
InChIKeyBYFMWDMOLDYOPI-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
N-[(5-chlorothiophen-2-yl)methyl]pent-3-yn-1-amine
CID 104806987
2-[(5-chlorothiophen-2-yl)methylamino]but-3-yn-1-ol
CID 126837998
2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 65312373
(2R)-2-[(5-bromothiophen-2-yl)methylamino]butan-1-ol
CID 28724340
2-[(5-chlorothiophen-2-yl)methylamino]ethanol
CID 28878613
(2R)-2-[(5-tert-butylthiophen-2-yl)methylamino]butan-1-ol
CID 103924351
4-(5-chlorothiophen-2-yl)-2-methylbutan-1-ol
CID 64665033
2-chloro-5-hex-4-yn-2-ylthiophene
CID 83934894
5-[(1-hydroxybutan-2-ylamino)methyl]thiophene-2-carbonitrile
CID 115675340
1-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-methylpentan-3-amine
CID 106353765
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol (CID 126834125) is 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol is CC#CCC(CO)NCc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol?
The InChIKey is BYFMWDMOLDYOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNOS/c1-2-3-4-9(8-14)13-7-10-5-6-11(12)15-10/h5-6,9,13-14H,4,7-8H2,1H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol?
2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol has a molecular weight of 243.76 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylamino]hex-4-yn-1-ol is sourced from PubChem (CID 126834125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).