N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine

C18H31NOS — CID 116768916

IUPACN-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccsc1)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C18H31NOS/c1-5-12-19-16(15-7-13-21-14-15)18(20-6-2)10-8-17(3,4)9-11-18/h7,13-14,16,19H,5-6,8-12H2,1-4H3
InChIKeyXKADHCIMDQTKBX-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.16
Rot. Bonds7

About N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine

N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine (PubChem CID 116768916) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine
PubChem CID116768916
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine
SMILESCCCNC(c1ccsc1)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C18H31NOS/c1-5-12-19-16(15-7-13-21-14-15)18(20-6-2)10-8-17(3,4)9-11-18/h7,13-14,16,19H,5-6,8-12H2,1-4H3
InChIKeyXKADHCIMDQTKBX-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]ethanamine
CID 116768863
N,N-dimethyl-1-[propylamino(thiophen-3-yl)methyl]cyclopentan-1-amine
CID 79069924
N-[(1-ethoxycyclohexyl)-phenylmethyl]propan-1-amine
CID 116764179
N,N-diethyl-1-[propylamino(thiophen-3-yl)methyl]cyclopentan-1-amine
CID 79070431
N-[(4-ethoxyoxan-4-yl)-phenylmethyl]propan-1-amine
CID 116765963
N-[(1-ethoxycyclopentyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 116762445
N-[(4-chlorophenyl)-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 116764229
N-[(1-ethoxycycloheptyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102834029
N-[(1-ethoxy-4-methylcyclohexyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 116767394
N-[(1-ethoxycyclohexyl)-(furan-3-yl)methyl]propan-1-amine
CID 116764210
N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
CID 116768848
N-[(1-ethoxy-4-methylcyclohexyl)-(furan-3-yl)methyl]propan-1-amine
CID 116767400

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine?
The IUPAC name of N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine (CID 116768916) is N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine is CCCNC(c1ccsc1)C1(OCC)CCC(C)(C)CC1.
What is the InChIKey of N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine?
The InChIKey is XKADHCIMDQTKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-5-12-19-16(15-7-13-21-14-15)18(20-6-2)10-8-17(3,4)9-11-18/h7,13-14,16,19H,5-6,8-12H2,1-4H3.
What are the key properties of N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine?
N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]propan-1-amine is sourced from PubChem (CID 116768916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).