N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine

C17H28BrNS — CID 105010508

IUPACN-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine
SMILESCCCCC1CCC(C(NCC)c2cscc2Br)CC1
InChIInChI=1S/C17H28BrNS/c1-3-5-6-13-7-9-14(10-8-13)17(19-4-2)15-11-20-12-16(15)18/h11-14,17,19H,3-10H2,1-2H3
InChIKeyGEMJMYFEXLRJSB-UHFFFAOYSA-N
MW358.39 g/mol
LogP6.16
Rot. Bonds7

About N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine

N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine (PubChem CID 105010508) has the molecular formula C17H28BrNS and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine
PubChem CID105010508
Molecular FormulaC17H28BrNS
Molecular Weight358.39 g/mol
Exact Mass357.11
IUPAC NameN-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine
SMILESCCCCC1CCC(C(NCC)c2cscc2Br)CC1
InChIInChI=1S/C17H28BrNS/c1-3-5-6-13-7-9-14(10-8-13)17(19-4-2)15-11-20-12-16(15)18/h11-14,17,19H,3-10H2,1-2H3
InChIKeyGEMJMYFEXLRJSB-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methanamine
CID 105010652
N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
CID 105166720
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
N-[(4-bromothiophen-3-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105166760
1-(4-bromothiophen-3-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105010609
N-[(4-bromothiophen-3-yl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107189939
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 65279032
N-[(4-bromothiophen-3-yl)-(4,4-difluorocyclohexyl)methyl]propan-1-amine
CID 105166797
N-[(4-butylcyclohexyl)-(1-ethylimidazol-2-yl)methyl]ethanamine
CID 115860125
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
N-[(4-butylcyclohexyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 102763864
1-(4-bromothiophen-3-yl)-1-(4-tert-butylcyclohexyl)-N-methylmethanamine
CID 79602849

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine (CID 105010508) is N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine is CCCCC1CCC(C(NCC)c2cscc2Br)CC1.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine?
The InChIKey is GEMJMYFEXLRJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNS/c1-3-5-6-13-7-9-14(10-8-13)17(19-4-2)15-11-20-12-16(15)18/h11-14,17,19H,3-10H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine?
N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine has a molecular weight of 358.39 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(4-butylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 105010508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).