cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol

C13H20BrNOS — CID 97322838

IUPACcis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol
SMILESC[C@H](NC[C@@H]1CCC[C@H](O)C1)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNOS/c1-9(12-5-6-13(14)17-12)15-8-10-3-2-4-11(16)7-10/h5-6,9-11,15-16H,2-4,7-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyNBNASDKABFTIJP-AXFHLTTASA-N
MW318.28 g/mol
LogP3.71
Rot. Bonds4

About cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol

cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol (PubChem CID 97322838) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol
PubChem CID97322838
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Namecis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol
SMILESC[C@H](NC[C@@H]1CCC[C@H](O)C1)c1ccc(Br)s1
InChIInChI=1S/C13H20BrNOS/c1-9(12-5-6-13(14)17-12)15-8-10-3-2-4-11(16)7-10/h5-6,9-11,15-16H,2-4,7-8H2,1H3/t9-,10+,11-/m0/s1
InChIKeyNBNASDKABFTIJP-AXFHLTTASA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]cyclohexan-1-ol
CID 103785821
1-(5-bromothiophen-2-yl)-N-[(4-ethylcyclohexyl)methyl]ethanamine
CID 63451995
2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol
CID 106124250
3-[[1-(3,4-dimethylphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 103785848
N-[1-(5-bromothiophen-2-yl)ethyl]-3-cyclopentylpropan-1-amine
CID 106008220
3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]cyclohexan-1-ol
CID 103785809
3-[(1-cyclopropylethylamino)methyl]cyclohexan-1-ol
CID 115677296
3-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]cyclopentan-1-ol
CID 103271482
1-[(5-bromothiophen-2-yl)methyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111504860
3-[(dithiophen-2-ylmethylamino)methyl]cyclohexan-1-ol
CID 103917562
3-[[1-(5-bromofuran-2-yl)ethylamino]methyl]cyclopentan-1-ol
CID 107094347
3-[[1-(4-bromophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785944

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol (CID 97322838) is cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol is C[C@H](NC[C@@H]1CCC[C@H](O)C1)c1ccc(Br)s1.
What is the InChIKey of cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol?
The InChIKey is NBNASDKABFTIJP-AXFHLTTASA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(12-5-6-13(14)17-12)15-8-10-3-2-4-11(16)7-10/h5-6,9-11,15-16H,2-4,7-8H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol?
cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol has a molecular weight of 318.28 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[[(1S)-1-(5-bromothiophen-2-yl)ethyl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 97322838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).