3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

C26H40BrIN2O2 — CID 159396861

IUPAC3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN[C@@H]1CCCC[C@H]1NC.OCCCc1ccccc1Br.OCCCc1ccccc1I
InChIInChI=1S/C9H11BrO.C9H11IO.C8H18N2/c2*10-9-6-2-1-4-8(9)5-3-7-11;1-9-7-5-3-4-6-8(7)10-2/h2*1-2,4,6,11H,3,5,7H2;7-10H,3-6H2,1-2H3/t;;7-,8-/m..1/s1
InChIKeyLMVIVXMSUDMPGO-HQDFNITPSA-N
MW619.43 g/mol
LogP5.33
Rot. Bonds8

About 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine

3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 159396861) has the molecular formula C26H40BrIN2O2 and a molecular weight of 619.43 g/mol. Its IUPAC name is 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID159396861
Molecular FormulaC26H40BrIN2O2
Molecular Weight619.43 g/mol
Exact Mass618.13
IUPAC Name3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN[C@@H]1CCCC[C@H]1NC.OCCCc1ccccc1Br.OCCCc1ccccc1I
InChIInChI=1S/C9H11BrO.C9H11IO.C8H18N2/c2*10-9-6-2-1-4-8(9)5-3-7-11;1-9-7-5-3-4-6-8(7)10-2/h2*1-2,4,6,11H,3,5,7H2;7-10H,3-6H2,1-2H3/t;;7-,8-/m..1/s1
InChIKeyLMVIVXMSUDMPGO-HQDFNITPSA-N
XLogP5.33
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.43
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine 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 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 159396861) is 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is CN[C@@H]1CCCC[C@H]1NC.OCCCc1ccccc1Br.OCCCc1ccccc1I.
What is the InChIKey of 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is LMVIVXMSUDMPGO-HQDFNITPSA-N. The full InChI is InChI=1S/C9H11BrO.C9H11IO.C8H18N2/c2*10-9-6-2-1-4-8(9)5-3-7-11;1-9-7-5-3-4-6-8(7)10-2/h2*1-2,4,6,11H,3,5,7H2;7-10H,3-6H2,1-2H3/t;;7-,8-/m..1/s1.
What are the key properties of 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine?
3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 619.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)propan-1-ol;3-(2-iodophenyl)propan-1-ol;trans-(1R,2R)-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 159396861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).