[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine

C16H26BrNS — CID 55195270

IUPAC[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-4-6-16(11-18,7-5-12)9-14-8-13(17)10-19-14/h8,10,12H,4-7,9,11,18H2,1-3H3
InChIKeyZLRIBOTVPRJISU-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.23
Rot. Bonds3

About [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine

[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine (PubChem CID 55195270) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine
PubChem CID55195270
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC Name[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C16H26BrNS/c1-15(2,3)12-4-6-16(11-18,7-5-12)9-14-8-13(17)10-19-14/h8,10,12H,4-7,9,11,18H2,1-3H3
InChIKeyZLRIBOTVPRJISU-UHFFFAOYSA-N
XLogP5.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine?
The IUPAC name of [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine (CID 55195270) is [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine.
What is the SMILES notation for [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine?
The canonical SMILES for [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine is CC(C)(C)C1CCC(CN)(Cc2cc(Br)cs2)CC1.
What is the InChIKey of [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine?
The InChIKey is ZLRIBOTVPRJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-15(2,3)12-4-6-16(11-18,7-5-12)9-14-8-13(17)10-19-14/h8,10,12H,4-7,9,11,18H2,1-3H3.
What are the key properties of [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine?
[1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine has a molecular weight of 344.36 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 [1-[(4-bromothiophen-2-yl)methyl]-4-tert-butylcyclohexyl]methanamine is sourced from PubChem (CID 55195270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).