N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine

C18H31NOS — CID 116767394

IUPACN-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)C1(OCC)CCC(C)CC1
InChIInChI=1S/C18H31NOS/c1-5-11-19-17(16-12-15(4)21-13-16)18(20-6-2)9-7-14(3)8-10-18/h12-14,17,19H,5-11H2,1-4H3
InChIKeyBHNHJZQCDITMNF-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.08
Rot. Bonds7

About N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine

N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 116767394) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID116767394
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(C)c1)C1(OCC)CCC(C)CC1
InChIInChI=1S/C18H31NOS/c1-5-11-19-17(16-12-15(4)21-13-16)18(20-6-2)9-7-14(3)8-10-18/h12-14,17,19H,5-11H2,1-4H3
InChIKeyBHNHJZQCDITMNF-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethoxy-3-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 116768386
N-[(1-methoxycycloheptyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 116770453
N-[(1-ethoxy-4-methylcyclohexyl)-(furan-3-yl)methyl]propan-1-amine
CID 116767400
1-(1-ethoxy-4,4-dimethylcyclohexyl)-N-methyl-1-(5-methylthiophen-3-yl)methanamine
CID 116768742
[(1-ethoxycyclopentyl)-(5-methylthiophen-3-yl)methyl]hydrazine
CID 105275848
N-[(5-methylthiophen-3-yl)-(1-phenylcyclobutyl)methyl]propan-1-amine
CID 65105153
N-[(1-ethoxy-4-methylcyclohexyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 116767387
N-[(1-methoxy-4-methylcyclohexyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 116766820
N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine
CID 116768916
N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 116767370
N-[(1-ethoxy-4-methylcyclohexyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833988
N-[(1-ethoxy-4-methylcyclohexyl)-pyrimidin-5-ylmethyl]ethanamine
CID 116767269

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine (CID 116767394) is N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(C)c1)C1(OCC)CCC(C)CC1.
What is the InChIKey of N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is BHNHJZQCDITMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-11-19-17(16-12-15(4)21-13-16)18(20-6-2)9-7-14(3)8-10-18/h12-14,17,19H,5-11H2,1-4H3.
What are the key properties of N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 116767394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).