[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine

C14H20BrN3O2 — CID 114382210

IUPAC[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
SMILESCC1CCC(CN)CN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-10-2-3-11(7-16)8-17(10)9-12-4-5-13(15)6-14(12)18(19)20/h4-6,10-11H,2-3,7-9,16H2,1H3
InChIKeyBLHRIOCKGOIAMK-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.92
Rot. Bonds4

About [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine

[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine (PubChem CID 114382210) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
PubChem CID114382210
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
SMILESCC1CCC(CN)CN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O2/c1-10-2-3-11(7-16)8-17(10)9-12-4-5-13(15)6-14(12)18(19)20/h4-6,10-11H,2-3,7-9,16H2,1H3
InChIKeyBLHRIOCKGOIAMK-UHFFFAOYSA-N
XLogP2.92
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine 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

[1-[(4-bromo-2-nitrophenyl)methyl]piperidin-2-yl]methanamine
CID 114382185
1-[(4-bromo-2-nitrophenyl)methyl]-3,5-dimethylpiperazine
CID 114382202
[1-[(3-fluoro-5-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 115980981
[1-[(2-chloro-4-fluorophenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 54989344
[5-methyl-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 115486068
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
[1-[(4-bromo-3-methylphenyl)methyl]-6-methylpiperidin-3-yl]methanamine
CID 66480996
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine (CID 114382210) is [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine is CC1CCC(CN)CN1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine?
The InChIKey is BLHRIOCKGOIAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-10-2-3-11(7-16)8-17(10)9-12-4-5-13(15)6-14(12)18(19)20/h4-6,10-11H,2-3,7-9,16H2,1H3.
What are the key properties of [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine?
[1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine has a molecular weight of 342.24 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-nitrophenyl)methyl]-6-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 114382210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).