4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline

C14H21N3O3 — CID 60666961

IUPAC4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCOc1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-20-12-5-6-13(14(11-12)17(18)19)15-7-4-10-16-8-2-3-9-16/h5-6,11,15H,2-4,7-10H2,1H3
InChIKeyUMSQTEZWQJGOBT-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.50
Rot. Bonds7

About 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline

4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 60666961) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID60666961
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCOc1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3/c1-20-12-5-6-13(14(11-12)17(18)19)15-7-4-10-16-8-2-3-9-16/h5-6,11,15H,2-4,7-10H2,1H3
InChIKeyUMSQTEZWQJGOBT-UHFFFAOYSA-N
XLogP2.50
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
5-bromo-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65343244
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline (CID 60666961) is 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline is COc1ccc(NCCCN2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is UMSQTEZWQJGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-20-12-5-6-13(14(11-12)17(18)19)15-7-4-10-16-8-2-3-9-16/h5-6,11,15H,2-4,7-10H2,1H3.
What are the key properties of 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline?
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 279.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 60666961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).