N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

C15H23N3O3 — CID 62116382

IUPACN-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCCN2CCCC2)c1
InChIInChI=1S/C15H23N3O3/c1-16-12-13-5-6-14(18(19)20)15(11-13)21-10-4-9-17-7-2-3-8-17/h5-6,11,16H,2-4,7-10,12H2,1H3
InChIKeyQOFOPKOOJNULCT-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.18
Rot. Bonds8

About N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (PubChem CID 62116382) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
PubChem CID62116382
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESCNCc1ccc([N+](=O)[O-])c(OCCCN2CCCC2)c1
InChIInChI=1S/C15H23N3O3/c1-16-12-13-5-6-14(18(19)20)15(11-13)21-10-4-9-17-7-2-3-8-17/h5-6,11,16H,2-4,7-10,12H2,1H3
InChIKeyQOFOPKOOJNULCT-UHFFFAOYSA-N
XLogP2.18
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[5-(methylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62227298
1-[2-[5-(methylaminomethyl)-2-nitrophenoxy]ethyl]imidazolidin-2-one
CID 62115331
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
1-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 107686584
N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
1-[3-(2-nitro-5-phenylmethoxyphenoxy)propyl]piperidine
CID 174719912
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
1-[[5-(methylaminomethyl)-2-nitrophenoxy]methyl]cyclohexan-1-ol
CID 65208374
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
1-(3-but-2-enoxy-4-nitrophenyl)-N-methylmethanamine
CID 76935869

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (CID 62116382) is N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is CNCc1ccc([N+](=O)[O-])c(OCCCN2CCCC2)c1.
What is the InChIKey of N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The InChIKey is QOFOPKOOJNULCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-12-13-5-6-14(18(19)20)15(11-13)21-10-4-9-17-7-2-3-8-17/h5-6,11,16H,2-4,7-10,12H2,1H3.
What are the key properties of N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine has a molecular weight of 293.37 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is sourced from PubChem (CID 62116382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).