1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine

C15H22ClNS — CID 114190643

IUPAC1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
SMILESCCCNC(CC#CC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClNS/c1-5-11-17-12(7-6-10-15(2,3)4)13-8-9-14(16)18-13/h8-9,12,17H,5,7,11H2,1-4H3
InChIKeyUQZMJLMRIJWQSD-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.88
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine

1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine (PubChem CID 114190643) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
PubChem CID114190643
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
SMILESCCCNC(CC#CC(C)(C)C)c1ccc(Cl)s1
InChIInChI=1S/C15H22ClNS/c1-5-11-17-12(7-6-10-15(2,3)4)13-8-9-14(16)18-13/h8-9,12,17H,5,7,11H2,1-4H3
InChIKeyUQZMJLMRIJWQSD-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 54.88
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

1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
CID 114190699
N-ethyl-5,5-dimethyl-1-(5-methylthiophen-2-yl)hex-3-yn-1-amine
CID 114190585
1-(5-chlorothiophen-2-yl)-N,2-dipropylpentan-1-amine
CID 82984586
1-(5-chlorothiophen-2-yl)-N-propylhex-5-en-1-amine
CID 104986628
1-(5-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43492048
1-(5-chlorothiophen-2-yl)-N-propyloct-7-en-1-amine
CID 107011929
1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)-N-propylpropan-1-amine
CID 105173534
N-[1-(5-chlorothiophen-2-yl)-2-(2-nitrophenyl)ethyl]propan-1-amine
CID 62277457
N-[2-(3-bromophenyl)-1-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63502688
1-(5-chlorothiophen-2-yl)-3-(3-methylphenyl)-N-propylpropan-1-amine
CID 105173533
1-(5-chlorothiophen-2-yl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 115706228
1-(5-chlorothiophen-2-yl)-2-methoxy-3-methyl-N-propylbutan-1-amine
CID 116720675

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine (CID 114190643) is 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine is CCCNC(CC#CC(C)(C)C)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The InChIKey is UQZMJLMRIJWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-5-11-17-12(7-6-10-15(2,3)4)13-8-9-14(16)18-13/h8-9,12,17H,5,7,11H2,1-4H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine has a molecular weight of 283.87 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine is sourced from PubChem (CID 114190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).