N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine

C13H18ClNS — CID 115723681

IUPACN-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(CC)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClNS/c1-4-7-10(5-2)15-11(6-3)12-8-9-13(14)16-12/h1,8-11,15H,5-7H2,2-3H3
InChIKeyCEFMXIYILLXRSJ-UHFFFAOYSA-N
MW255.81 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine

N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine (PubChem CID 115723681) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine
PubChem CID115723681
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC NameN-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NC(CC)c1ccc(Cl)s1
InChIInChI=1S/C13H18ClNS/c1-4-7-10(5-2)15-11(6-3)12-8-9-13(14)16-12/h1,8-11,15H,5-7H2,2-3H3
InChIKeyCEFMXIYILLXRSJ-UHFFFAOYSA-N
XLogP4.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.24
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-(5-chlorothiophen-2-yl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 115706228
2-chloro-5-(1-chloropropyl)thiophene
CID 61086027
N-[(5-chlorothiophen-2-yl)-(furan-2-yl)methyl]pent-1-yn-3-amine
CID 114160682
(1R)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322859
(2S)-2-amino-N-[1-(5-chlorothiophen-2-yl)propyl]propanamide
CID 119324709
1-(5-chlorothiophen-2-yl)-N-(cyclobutylmethyl)propan-1-amine
CID 115713294
N-[1-(5-chlorothiophen-2-yl)propyl]-3-methylsulfanylbutan-1-amine
CID 115716203
N-[1-(5-chlorothiophen-2-yl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115726040
(1R)-N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322861
N-[1-(5-chlorothiophen-2-yl)propyl]-2-(methylamino)acetamide;hydrochloride
CID 119785493
2-(5-chlorothiophen-2-yl)-2-(propan-2-ylamino)ethanol
CID 82286142
N-[1-(5-chlorothiophen-2-yl)ethyl]pentan-2-amine
CID 43438933

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine (CID 115723681) is N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine is C#CCC(CC)NC(CC)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine?
The InChIKey is CEFMXIYILLXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-4-7-10(5-2)15-11(6-3)12-8-9-13(14)16-12/h1,8-11,15H,5-7H2,2-3H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine?
N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine has a molecular weight of 255.81 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)propyl]hex-5-yn-3-amine is sourced from PubChem (CID 115723681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).