4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol

C14H21BrN2O — CID 147172398

IUPAC4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
SMILES[2H]C([2H])(NC1CCC(O)CC1)c1cc(C)cc(Br)c1N
InChIInChI=1S/C14H21BrN2O/c1-9-6-10(14(16)13(15)7-9)8-17-11-2-4-12(18)5-3-11/h6-7,11-12,17-18H,2-5,8,16H2,1H3/i8D2
InChIKeyBXYYWFUZNRIDHA-MGVXTIMCSA-N
MW315.25 g/mol
LogP2.73
Rot. Bonds3

About 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol

4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol (PubChem CID 147172398) has the molecular formula C14H21BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
PubChem CID147172398
Molecular FormulaC14H21BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol
SMILES[2H]C([2H])(NC1CCC(O)CC1)c1cc(C)cc(Br)c1N
InChIInChI=1S/C14H21BrN2O/c1-9-6-10(14(16)13(15)7-9)8-17-11-2-4-12(18)5-3-11/h6-7,11-12,17-18H,2-5,8,16H2,1H3/i8D2
InChIKeyBXYYWFUZNRIDHA-MGVXTIMCSA-N
XLogP2.73
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol (CID 147172398) is 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol is [2H]C([2H])(NC1CCC(O)CC1)c1cc(C)cc(Br)c1N.
What is the InChIKey of 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
The InChIKey is BXYYWFUZNRIDHA-MGVXTIMCSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-9-6-10(14(16)13(15)7-9)8-17-11-2-4-12(18)5-3-11/h6-7,11-12,17-18H,2-5,8,16H2,1H3/i8D2.
What are the key properties of 4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol?
4-[[(2-amino-3-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol has a molecular weight of 315.25 g/mol, XLogP of 2.73, 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-bromo-5-methylphenyl)-dideuteriomethyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 147172398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).