3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline

C14H21N3O4 — CID 122142092

IUPAC3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
SMILESCOc1cccc(NCCN2CCCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-20-13-5-2-4-12(14(13)17(18)19)15-6-8-16-7-3-10-21-11-9-16/h2,4-5,15H,3,6-11H2,1H3
InChIKeyIPMPLBUCPVVFKG-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.74
Rot. Bonds6

About 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline

3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline (PubChem CID 122142092) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
PubChem CID122142092
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
SMILESCOc1cccc(NCCN2CCCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-20-13-5-2-4-12(14(13)17(18)19)15-6-8-16-7-3-10-21-11-9-16/h2,4-5,15H,3,6-11H2,1H3
InChIKeyIPMPLBUCPVVFKG-UHFFFAOYSA-N
XLogP1.74
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline?
The IUPAC name of 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline (CID 122142092) is 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline?
The canonical SMILES for 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline is COc1cccc(NCCN2CCCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline?
The InChIKey is IPMPLBUCPVVFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-20-13-5-2-4-12(14(13)17(18)19)15-6-8-16-7-3-10-21-11-9-16/h2,4-5,15H,3,6-11H2,1H3.
What are the key properties of 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline?
3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline has a molecular weight of 295.34 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline is sourced from PubChem (CID 122142092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).