N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

C15H23N3O3 — CID 61493931

IUPACN-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCCN1CCCC1
InChIInChI=1S/C15H23N3O3/c1-16-12-13-11-14(18(19)20)5-6-15(13)21-10-4-9-17-7-2-3-8-17/h5-6,11,16H,2-4,7-10,12H2,1H3
InChIKeyANGWQFUZIKVMGJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.18
Rot. Bonds8

About N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine

N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (PubChem CID 61493931) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
PubChem CID61493931
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCCN1CCCC1
InChIInChI=1S/C15H23N3O3/c1-16-12-13-11-14(18(19)20)5-6-15(13)21-10-4-9-17-7-2-3-8-17/h5-6,11,16H,2-4,7-10,12H2,1H3
InChIKeyANGWQFUZIKVMGJ-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

1-[5-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 61493815
[5-nitro-2-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 43472931
N-methyl-1-[4-nitro-3-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 62116382
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
4-nitro-2-(3-piperidin-1-ylpropoxy)benzoic acid
CID 158404682
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[5-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 60878143
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
2-[3-(4-methylpiperazin-1-yl)propoxy]-5-nitroaniline
CID 39217496
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine (CID 61493931) is N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is CNCc1cc([N+](=O)[O-])ccc1OCCCN1CCCC1.
What is the InChIKey of N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
The InChIKey is ANGWQFUZIKVMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-16-12-13-11-14(18(19)20)5-6-15(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-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine?
N-methyl-1-[5-nitro-2-(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-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine is sourced from PubChem (CID 61493931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).