N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine

C14H20BrN3O3 — CID 170334501

IUPACN-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCOc1cc([N+](=O)[O-])c(CNC2CCN(C)CC2)cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-17-5-3-11(4-6-17)16-9-10-7-12(15)14(21-2)8-13(10)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3
InChIKeyGHOOARKAPOCEDF-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.55
Rot. Bonds5

About N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine

N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine (PubChem CID 170334501) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
PubChem CID170334501
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC NameN-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
SMILESCOc1cc([N+](=O)[O-])c(CNC2CCN(C)CC2)cc1Br
InChIInChI=1S/C14H20BrN3O3/c1-17-5-3-11(4-6-17)16-9-10-7-12(15)14(21-2)8-13(10)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3
InChIKeyGHOOARKAPOCEDF-UHFFFAOYSA-N
XLogP2.55
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
CID 791926
cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
4-(3-methoxy-4-nitrophenyl)-1-methylpiperidine
CID 83404378
ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
CID 142061578
2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane
CID 147793649
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43223600
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine (CID 170334501) is N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine is COc1cc([N+](=O)[O-])c(CNC2CCN(C)CC2)cc1Br.
What is the InChIKey of N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
The InChIKey is GHOOARKAPOCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-17-5-3-11(4-6-17)16-9-10-7-12(15)14(21-2)8-13(10)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3.
What are the key properties of N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine?
N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine has a molecular weight of 358.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 170334501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).