N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine

C17H28BrNOS — CID 116768848

IUPACN-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C17H28BrNOS/c1-5-19-15(14-13(18)7-12-21-14)17(20-6-2)10-8-16(3,4)9-11-17/h7,12,15,19H,5-6,8-11H2,1-4H3
InChIKeyNPPPBCHJVSUFFL-UHFFFAOYSA-N
MW374.39 g/mol
LogP5.54
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine

N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 116768848) has the molecular formula C17H28BrNOS and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
PubChem CID116768848
Molecular FormulaC17H28BrNOS
Molecular Weight374.39 g/mol
Exact Mass373.11
IUPAC NameN-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1sccc1Br)C1(OCC)CCC(C)(C)CC1
InChIInChI=1S/C17H28BrNOS/c1-5-19-15(14-13(18)7-12-21-14)17(20-6-2)10-8-16(3,4)9-11-17/h7,12,15,19H,5-6,8-11H2,1-4H3
InChIKeyNPPPBCHJVSUFFL-UHFFFAOYSA-N
XLogP5.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)-(1-ethoxycycloheptyl)methyl]ethanamine
CID 116770975
1-(3-bromothiophen-2-yl)-1-(1-ethoxycycloheptyl)-N-methylmethanamine
CID 116770817
N-[(1-ethoxy-4,4-dimethylcyclohexyl)-thiophen-3-ylmethyl]ethanamine
CID 116768863
[(3-bromothiophen-2-yl)-(1-ethoxy-4-methylcyclohexyl)methyl]hydrazine
CID 105277390
[(3-bromothiophen-2-yl)-(4-ethoxyoxan-4-yl)methyl]hydrazine
CID 105276955
[(1-ethoxy-4,4-dimethylcyclohexyl)-(3-methylthiophen-2-yl)methyl]hydrazine
CID 105277891
2-(3-bromothiophen-2-yl)-1-(1-ethoxy-4,4-dimethylcyclohexyl)ethanamine
CID 116768615
N-[(3-bromothiophen-2-yl)-(4-methoxyoxan-4-yl)methyl]propan-1-amine
CID 116765142
1-(1-ethoxy-4,4-dimethylcyclohexyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 116768795
N-[(1-methoxy-4,4-dimethylcyclohexyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102834015
2-(3-bromothiophen-2-yl)-1-(1-ethoxycyclopentyl)-N-ethylethanamine
CID 116762214
N-[(1-ethoxy-4-methylcyclohexyl)-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102833988

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine (CID 116768848) is N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1sccc1Br)C1(OCC)CCC(C)(C)CC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is NPPPBCHJVSUFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNOS/c1-5-19-15(14-13(18)7-12-21-14)17(20-6-2)10-8-16(3,4)9-11-17/h7,12,15,19H,5-6,8-11H2,1-4H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine?
N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 374.39 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(1-ethoxy-4,4-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 116768848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).