(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine

C15H23Cl2NS — CID 43167363

IUPAC(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine
SMILESCCCCC1CCC(C(N)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C15H23Cl2NS/c1-2-3-4-10-5-7-11(8-6-10)14(18)12-9-13(16)19-15(12)17/h9-11,14H,2-8,18H2,1H3
InChIKeyGGGIVRMGDGSUIS-UHFFFAOYSA-N
MW320.33 g/mol
LogP6.05
Rot. Bonds5

About (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine

(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine (PubChem CID 43167363) has the molecular formula C15H23Cl2NS and a molecular weight of 320.33 g/mol. Its IUPAC name is (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine.

Molecular Properties

Compound Name(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine
PubChem CID43167363
Molecular FormulaC15H23Cl2NS
Molecular Weight320.33 g/mol
Exact Mass319.09
IUPAC Name(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine
SMILESCCCCC1CCC(C(N)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C15H23Cl2NS/c1-2-3-4-10-5-7-11(8-6-10)14(18)12-9-13(16)19-15(12)17/h9-11,14H,2-8,18H2,1H3
InChIKeyGGGIVRMGDGSUIS-UHFFFAOYSA-N
XLogP6.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.33
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine?
The IUPAC name of (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine (CID 43167363) is (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine.
What is the SMILES notation for (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine?
The canonical SMILES for (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine is CCCCC1CCC(C(N)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine?
The InChIKey is GGGIVRMGDGSUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2NS/c1-2-3-4-10-5-7-11(8-6-10)14(18)12-9-13(16)19-15(12)17/h9-11,14H,2-8,18H2,1H3.
What are the key properties of (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine?
(4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine has a molecular weight of 320.33 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl)-(2,5-dichlorothiophen-3-yl)methanamine is sourced from PubChem (CID 43167363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).