N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine

C17H29NS — CID 43432492

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCc1cc(C(C)NC2CC(C)CC(C)(C)C2)c(C)s1
InChIInChI=1S/C17H29NS/c1-11-7-15(10-17(5,6)9-11)18-13(3)16-8-12(2)19-14(16)4/h8,11,13,15,18H,7,9-10H2,1-6H3
InChIKeyAKPTYKFMOCLTEK-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.23
Rot. Bonds3

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine (PubChem CID 43432492) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
PubChem CID43432492
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCc1cc(C(C)NC2CC(C)CC(C)(C)C2)c(C)s1
InChIInChI=1S/C17H29NS/c1-11-7-15(10-17(5,6)9-11)18-13(3)16-8-12(2)19-14(16)4/h8,11,13,15,18H,7,9-10H2,1-6H3
InChIKeyAKPTYKFMOCLTEK-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine (CID 43432492) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine is Cc1cc(C(C)NC2CC(C)CC(C)(C)C2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine?
The InChIKey is AKPTYKFMOCLTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-11-7-15(10-17(5,6)9-11)18-13(3)16-8-12(2)19-14(16)4/h8,11,13,15,18H,7,9-10H2,1-6H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine has a molecular weight of 279.49 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 43432492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).