N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine

C14H20BrN3O2 — CID 103351309

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
SMILESCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C14H20BrN3O2/c1-2-17(13-4-3-5-16-9-13)10-11-6-12(15)8-14(7-11)18(19)20/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyASUAMSSUXAQEBK-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.93
Rot. Bonds5

About N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine

N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine (PubChem CID 103351309) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
PubChem CID103351309
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
SMILESCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C14H20BrN3O2/c1-2-17(13-4-3-5-16-9-13)10-11-6-12(15)8-14(7-11)18(19)20/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyASUAMSSUXAQEBK-UHFFFAOYSA-N
XLogP2.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
CID 103351310
N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106638317
N-ethyl-N-[(5-nitrofuran-2-yl)methyl]piperidin-3-amine
CID 63638343
N-ethyl-N-[(3,4,5-trifluorophenyl)methyl]piperidin-3-amine
CID 63636373
N-[(5-bromothiophen-3-yl)methyl]-N-ethylpiperidin-3-amine
CID 63638010
N-ethyl-N-[(2-nitrophenyl)methyl]piperidin-3-amine
CID 55247967
2-bromo-4-[[ethyl(piperidin-3-yl)amino]methyl]-6-methoxyphenol
CID 63644353
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 79580147
N-ethyl-5-nitro-N-piperidin-3-ylpyrimidin-2-amine
CID 63638105
N-ethyl-N-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 63299916
4-[[ethyl(piperidin-3-yl)amino]methyl]phenol
CID 63643977
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine (CID 103351309) is N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine is CCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine?
The InChIKey is ASUAMSSUXAQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-17(13-4-3-5-16-9-13)10-11-6-12(15)8-14(7-11)18(19)20/h6-8,13,16H,2-5,9-10H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine has a molecular weight of 342.24 g/mol, XLogP of 2.93, 5 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]-N-ethylpiperidin-3-amine is sourced from PubChem (CID 103351309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).