N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

C15H22BrN3O2 — CID 114515438

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H22BrN3O2/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-14(19(20)21)10-15(13)16/h2-3,10,12,17H,4-9,11H2,1H3
InChIKeyGMLDLCJUFMDUGW-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.18
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 114515438) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID114515438
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C15H22BrN3O2/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-14(19(20)21)10-15(13)16/h2-3,10,12,17H,4-9,11H2,1H3
InChIKeyGMLDLCJUFMDUGW-UHFFFAOYSA-N
XLogP3.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.18
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'}

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Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025703
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitroaniline
CID 114516044
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688833
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzene-1,3-diol
CID 115614980

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 114515438) is N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is GMLDLCJUFMDUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-14(19(20)21)10-15(13)16/h2-3,10,12,17H,4-9,11H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 356.26 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 114515438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).