4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol

C13H18Br2N2O — CID 153427955

IUPAC4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1[13CH2]NC1CCC(O)CC1
InChIInChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i7+1
InChIKeyJBDGDEWWOUBZPM-CDYZYAPPSA-N
MW379.10 g/mol
LogP3.19
Rot. Bonds3

About 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol

4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol (PubChem CID 153427955) has the molecular formula C13H18Br2N2O and a molecular weight of 379.10 g/mol. Its IUPAC name is 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
PubChem CID153427955
Molecular FormulaC13H18Br2N2O
Molecular Weight379.10 g/mol
Exact Mass376.98
IUPAC Name4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol
SMILESNc1c(Br)cc(Br)cc1[13CH2]NC1CCC(O)CC1
InChIInChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i7+1
InChIKeyJBDGDEWWOUBZPM-CDYZYAPPSA-N
XLogP3.19
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.10
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol nitrate
CID 11690726
4-[(2-amino-3,5-dibromophenyl)methylamino]-1,2,2,6,6-pentadeuteriocyclohexan-1-ol;hydrochloride
CID 57347714
3-[[(2-amino-3,5-dibromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 166221083
4-[(3,5-dibromo-2-isocyanatophenyl)methylamino]cyclohexan-1-ol
CID 169352114
[4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexyl] benzoate
CID 132520170
4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 147172398
4-[(2-amino-3,5-dibromophenyl)(114C)methylamino]cyclohexan-1-ol;hydrochloride
CID 45379479
4-[[(2-amino-3,5-dibromo-4,6-dideuteriophenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
CID 176836272
N-[(3,5-dibromo-2-methoxyphenyl)methyl]cyclopropanamine
CID 4719896
N-[4-bromo-2-[[(4-hydroxycyclohexyl)amino]methyl]phenyl]acetamide
CID 163885708
3-[2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342404
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol (CID 153427955) is 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol is Nc1c(Br)cc(Br)cc1[13CH2]NC1CCC(O)CC1.
What is the InChIKey of 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol?
The InChIKey is JBDGDEWWOUBZPM-CDYZYAPPSA-N. The full InChI is InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/i7+1.
What are the key properties of 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol?
4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol has a molecular weight of 379.10 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,5-dibromophenyl)(113C)methylamino]cyclohexan-1-ol is sourced from PubChem (CID 153427955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).