4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol

C13H16Br2N2O — CID 45379800

IUPAC4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1/C=N/[14CH]1[14CH2][14CH2][14CH](O)[14CH2][14CH2]1
InChIInChI=1S/C13H16Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-7,10-11,18H,1-4,16H2/b17-7+/i1+2,2+2,3+2,4+2,10+2,11+2
InChIKeyPACIGGABLPTEDO-VNIYZAKCSA-N
MW388.05 g/mol
LogP3.52
Rot. Bonds2

About 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol

4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol (PubChem CID 45379800) has the molecular formula C13H16Br2N2O and a molecular weight of 388.05 g/mol. Its IUPAC name is 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol
PubChem CID45379800
Molecular FormulaC13H16Br2N2O
Molecular Weight388.05 g/mol
Exact Mass385.98
IUPAC Name4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1/C=N/[14CH]1[14CH2][14CH2][14CH](O)[14CH2][14CH2]1
InChIInChI=1S/C13H16Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-7,10-11,18H,1-4,16H2/b17-7+/i1+2,2+2,3+2,4+2,10+2,11+2
InChIKeyPACIGGABLPTEDO-VNIYZAKCSA-N
XLogP3.52
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.05
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol?
The IUPAC name of 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol (CID 45379800) is 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol?
The canonical SMILES for 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol is Nc1c(Br)cc(Br)cc1/C=N/[14CH]1[14CH2][14CH2][14CH](O)[14CH2][14CH2]1.
What is the InChIKey of 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol?
The InChIKey is PACIGGABLPTEDO-VNIYZAKCSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-7,10-11,18H,1-4,16H2/b17-7+/i1+2,2+2,3+2,4+2,10+2,11+2.
What are the key properties of 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol?
4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol has a molecular weight of 388.05 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,5-dibromophenyl)methylideneamino](1,2,3,4,5,6-14C6)cyclohexan-1-ol is sourced from PubChem (CID 45379800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).