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

C15H22ClNS — CID 114190699

IUPAC1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
SMILESCCCNC(CC#CC(C)(C)C)c1sccc1Cl
InChIInChI=1S/C15H22ClNS/c1-5-10-17-13(7-6-9-15(2,3)4)14-12(16)8-11-18-14/h8,11,13,17H,5,7,10H2,1-4H3
InChIKeyHSWDPEXRTDAHKZ-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.88
Rot. Bonds5

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

1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine (PubChem CID 114190699) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
PubChem CID114190699
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC Name1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
SMILESCCCNC(CC#CC(C)(C)C)c1sccc1Cl
InChIInChI=1S/C15H22ClNS/c1-5-10-17-13(7-6-9-15(2,3)4)14-12(16)8-11-18-14/h8,11,13,17H,5,7,10H2,1-4H3
InChIKeyHSWDPEXRTDAHKZ-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)-N-propylpent-3-yn-1-amine
CID 115819887
1-(5-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine
CID 114190643
N-[1-(3-chlorothiophen-2-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 107359767
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
N-[1-(3-chlorothiophen-2-yl)-2-propylsulfanylethyl]propan-1-amine
CID 107359771
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
N-[1-(3-chlorothiophen-2-yl)-2,2-difluoroethyl]propan-1-amine
CID 107361897
N-[2-(4-bromo-2-chlorophenyl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105037954
1-(3-chlorothiophen-2-yl)-3-phenoxy-N-propylpropan-1-amine
CID 107359682
1-(3-chlorothiophen-2-yl)pent-3-ynylhydrazine
CID 105290579
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine (CID 114190699) is 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine is CCCNC(CC#CC(C)(C)C)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
The InChIKey is HSWDPEXRTDAHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c1-5-10-17-13(7-6-9-15(2,3)4)14-12(16)8-11-18-14/h8,11,13,17H,5,7,10H2,1-4H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine?
1-(3-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-(3-chlorothiophen-2-yl)-5,5-dimethyl-N-propylhex-3-yn-1-amine is sourced from PubChem (CID 114190699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).