1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol

C14H20Br2N2O — CID 175737780

IUPAC1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol
SMILES[2H]CN(Cc1cc(Br)cc(Br)c1N)C1(O)CCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-18(14(19)5-3-2-4-6-14)9-10-7-11(15)8-12(16)13(10)17/h7-8,19H,2-6,9,17H2,1H3/i1D
InChIKeyWUVNWJFQOJNTIR-MICDWDOJSA-N
MW393.14 g/mol
LogP3.88
Rot. Bonds4

About 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol

1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol (PubChem CID 175737780) has the molecular formula C14H20Br2N2O and a molecular weight of 393.14 g/mol. Its IUPAC name is 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol
PubChem CID175737780
Molecular FormulaC14H20Br2N2O
Molecular Weight393.14 g/mol
Exact Mass391.00
IUPAC Name1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol
SMILES[2H]CN(Cc1cc(Br)cc(Br)c1N)C1(O)CCCCC1
InChIInChI=1S/C14H20Br2N2O/c1-18(14(19)5-3-2-4-6-14)9-10-7-11(15)8-12(16)13(10)17/h7-8,19H,2-6,9,17H2,1H3/i1D
InChIKeyWUVNWJFQOJNTIR-MICDWDOJSA-N
XLogP3.88
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.14
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol?
The IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol (CID 175737780) is 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol?
The canonical SMILES for 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol is [2H]CN(Cc1cc(Br)cc(Br)c1N)C1(O)CCCCC1.
What is the InChIKey of 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol?
The InChIKey is WUVNWJFQOJNTIR-MICDWDOJSA-N. The full InChI is InChI=1S/C14H20Br2N2O/c1-18(14(19)5-3-2-4-6-14)9-10-7-11(15)8-12(16)13(10)17/h7-8,19H,2-6,9,17H2,1H3/i1D.
What are the key properties of 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol?
1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol has a molecular weight of 393.14 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3,5-dibromophenyl)methyl-(deuteriomethyl)amino]cyclohexan-1-ol is sourced from PubChem (CID 175737780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).