trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol

C13H16Br2N2O — CID 172745919

IUPACtrans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1C=C1C[C@@H](N)CC[C@@H]1O
InChIInChI=1S/C13H16Br2N2O/c14-9-4-8(13(17)11(15)6-9)3-7-5-10(16)1-2-12(7)18/h3-4,6,10,12,18H,1-2,5,16-17H2/t10-,12-/m0/s1
InChIKeyJSIFFUCFINGPOY-JQWIXIFHSA-N
MW376.09 g/mol
LogP3.05
Rot. Bonds1

About trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol

trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol (PubChem CID 172745919) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol
PubChem CID172745919
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Nametrans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1C=C1C[C@@H](N)CC[C@@H]1O
InChIInChI=1S/C13H16Br2N2O/c14-9-4-8(13(17)11(15)6-9)3-7-5-10(16)1-2-12(7)18/h3-4,6,10,12,18H,1-2,5,16-17H2/t10-,12-/m0/s1
InChIKeyJSIFFUCFINGPOY-JQWIXIFHSA-N
XLogP3.05
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol?
The IUPAC name of trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol (CID 172745919) is trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol is Nc1c(Br)cc(Br)cc1C=C1C[C@@H](N)CC[C@@H]1O.
What is the InChIKey of trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol?
The InChIKey is JSIFFUCFINGPOY-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c14-9-4-8(13(17)11(15)6-9)3-7-5-10(16)1-2-12(7)18/h3-4,6,10,12,18H,1-2,5,16-17H2/t10-,12-/m0/s1.
What are the key properties of trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol?
trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol has a molecular weight of 376.09 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-4-amino-2-[(2-amino-3,5-dibromophenyl)methylidene]cyclohexan-1-ol is sourced from PubChem (CID 172745919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).