4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol

C13H21BrN2OS — CID 117039437

IUPAC4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
SMILESCNCC1(O)CCC(N(C)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2OS/c1-15-9-13(17)7-5-10(6-8-13)16(2)12-4-3-11(14)18-12/h3-4,10,15,17H,5-9H2,1-2H3
InChIKeyKANSZPNLVJTVET-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.84
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol

4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol (PubChem CID 117039437) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
PubChem CID117039437
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol
SMILESCNCC1(O)CCC(N(C)c2ccc(Br)s2)CC1
InChIInChI=1S/C13H21BrN2OS/c1-15-9-13(17)7-5-10(6-8-13)16(2)12-4-3-11(14)18-12/h3-4,10,15,17H,5-9H2,1-2H3
InChIKeyKANSZPNLVJTVET-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-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The IUPAC name of 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol (CID 117039437) is 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol is CNCC1(O)CCC(N(C)c2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
The InChIKey is KANSZPNLVJTVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-15-9-13(17)7-5-10(6-8-13)16(2)12-4-3-11(14)18-12/h3-4,10,15,17H,5-9H2,1-2H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol?
4-[(5-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-[(5-bromothiophen-2-yl)-methylamino]-1-(methylaminomethyl)cyclohexan-1-ol is sourced from PubChem (CID 117039437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).