4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol

C13H21BrN2OS — CID 117039440

IUPAC4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
SMILESCNCC1(O)CCC(N(C)c2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2OS/c1-15-9-13(17)5-3-11(4-6-13)16(2)12-7-10(14)8-18-12/h7-8,11,15,17H,3-6,9H2,1-2H3
InChIKeyPLJUHQPQLNYOEK-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.84
Rot. Bonds4

About 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol

4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol (PubChem CID 117039440) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
PubChem CID117039440
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
SMILESCNCC1(O)CCC(N(C)c2cc(Br)cs2)CC1
InChIInChI=1S/C13H21BrN2OS/c1-15-9-13(17)5-3-11(4-6-13)16(2)12-7-10(14)8-18-12/h7-8,11,15,17H,3-6,9H2,1-2H3
InChIKeyPLJUHQPQLNYOEK-UHFFFAOYSA-N
XLogP2.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The IUPAC name of 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol (CID 117039440) is 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol is CNCC1(O)CCC(N(C)c2cc(Br)cs2)CC1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The InChIKey is PLJUHQPQLNYOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-15-9-13(17)5-3-11(4-6-13)16(2)12-7-10(14)8-18-12/h7-8,11,15,17H,3-6,9H2,1-2H3.
What are the key properties of 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol has a molecular weight of 333.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol is sourced from PubChem (CID 117039440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).