N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine

C17H26ClNS — CID 102764234

IUPACN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1cc(C)c(Cl)s1
InChIInChI=1S/C17H26ClNS/c1-3-6-19-15(16-7-11(2)17(18)20-16)10-14-9-12-4-5-13(14)8-12/h7,12-15,19H,3-6,8-10H2,1-2H3
InChIKeyXITBZYQSQUEHPE-UHFFFAOYSA-N
MW311.92 g/mol
LogP5.58
Rot. Bonds6

About N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 102764234) has the molecular formula C17H26ClNS and a molecular weight of 311.92 g/mol. Its IUPAC name is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID102764234
Molecular FormulaC17H26ClNS
Molecular Weight311.92 g/mol
Exact Mass311.15
IUPAC NameN-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1CC2CCC1C2)c1cc(C)c(Cl)s1
InChIInChI=1S/C17H26ClNS/c1-3-6-19-15(16-7-11(2)17(18)20-16)10-14-9-12-4-5-13(14)8-12/h7,12-15,19H,3-6,8-10H2,1-2H3
InChIKeyXITBZYQSQUEHPE-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.92
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[2-(2-bicyclo[2.2.1]heptanyl)-1-thieno[3,2-b]thiophen-5-ylethyl]propan-1-amine
CID 105012674
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 79991546
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 43495146
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 107102792
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-3-chlorophenyl)ethyl]propan-1-amine
CID 105012937
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-methylfuran-2-yl)ethyl]propan-1-amine
CID 55197409
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(6-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 79562678
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43496619
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,5-trimethylfuran-3-yl)ethyl]propan-1-amine
CID 105012922
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromothiophen-3-yl)ethyl]propan-1-amine
CID 105010796
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(furan-3-yl)ethyl]propan-1-amine
CID 79562074
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(3-iodophenyl)ethyl]propan-1-amine
CID 105012704

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine (CID 102764234) is N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(CC1CC2CCC1C2)c1cc(C)c(Cl)s1.
What is the InChIKey of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is XITBZYQSQUEHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNS/c1-3-6-19-15(16-7-11(2)17(18)20-16)10-14-9-12-4-5-13(14)8-12/h7,12-15,19H,3-6,8-10H2,1-2H3.
What are the key properties of N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 311.92 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-4-methylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102764234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).