4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

C14H19BrN2O3 — CID 106133530

IUPAC4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC2CCC(O)CC2)c1
InChIInChI=1S/C14H19BrN2O3/c15-12-5-11(6-13(7-12)17(19)20)9-16-8-10-1-3-14(18)4-2-10/h5-7,10,14,16,18H,1-4,8-9H2
InChIKeyPEDRYSNOASMFGM-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.00
Rot. Bonds5

About 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol

4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (PubChem CID 106133530) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
PubChem CID106133530
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1cc(Br)cc(CNCC2CCC(O)CC2)c1
InChIInChI=1S/C14H19BrN2O3/c15-12-5-11(6-13(7-12)17(19)20)9-16-8-10-1-3-14(18)4-2-10/h5-7,10,14,16,18H,1-4,8-9H2
InChIKeyPEDRYSNOASMFGM-UHFFFAOYSA-N
XLogP3.00
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol (CID 106133530) is 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1cc(Br)cc(CNCC2CCC(O)CC2)c1.
What is the InChIKey of 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
The InChIKey is PEDRYSNOASMFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-12-5-11(6-13(7-12)17(19)20)9-16-8-10-1-3-14(18)4-2-10/h5-7,10,14,16,18H,1-4,8-9H2.
What are the key properties of 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol?
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol has a molecular weight of 343.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106133530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).