N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine

C14H20BrN3O2 — CID 103350701

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCN2CCCCC2)c1
InChIInChI=1S/C14H20BrN3O2/c15-13-8-12(9-14(10-13)18(19)20)11-16-4-7-17-5-2-1-3-6-17/h8-10,16H,1-7,11H2
InChIKeyBITGRHNYYCHYLG-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.93
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine (PubChem CID 103350701) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
PubChem CID103350701
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCN2CCCCC2)c1
InChIInChI=1S/C14H20BrN3O2/c15-13-8-12(9-14(10-13)18(19)20)11-16-4-7-17-5-2-1-3-6-17/h8-10,16H,1-7,11H2
InChIKeyBITGRHNYYCHYLG-UHFFFAOYSA-N
XLogP2.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine 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

2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
N-[(3,5-dichlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 61037688
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
N-[(3,5-difluorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 112705216
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine (CID 103350701) is N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine is O=[N+]([O-])c1cc(Br)cc(CNCCN2CCCCC2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine?
The InChIKey is BITGRHNYYCHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c15-13-8-12(9-14(10-13)18(19)20)11-16-4-7-17-5-2-1-3-6-17/h8-10,16H,1-7,11H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine has a molecular weight of 342.24 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine is sourced from PubChem (CID 103350701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).