2-(azocan-1-ylmethyl)-6-nitroaniline

C14H21N3O2 — CID 107350754

IUPAC2-(azocan-1-ylmethyl)-6-nitroaniline
SMILESNc1c(CN2CCCCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c15-14-12(7-6-8-13(14)17(18)19)11-16-9-4-2-1-3-5-10-16/h6-8H,1-5,9-11,15H2
InChIKeyIHDCQIBQXWDVBO-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.94
Rot. Bonds3

About 2-(azocan-1-ylmethyl)-6-nitroaniline

2-(azocan-1-ylmethyl)-6-nitroaniline (PubChem CID 107350754) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(azocan-1-ylmethyl)-6-nitroaniline.

Molecular Properties

Compound Name2-(azocan-1-ylmethyl)-6-nitroaniline
PubChem CID107350754
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(azocan-1-ylmethyl)-6-nitroaniline
SMILESNc1c(CN2CCCCCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c15-14-12(7-6-8-13(14)17(18)19)11-16-9-4-2-1-3-5-10-16/h6-8H,1-5,9-11,15H2
InChIKeyIHDCQIBQXWDVBO-UHFFFAOYSA-N
XLogP2.94
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(azocan-1-ylmethyl)-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
2-[(3-methylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350692
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-[(3-methoxypiperidin-1-yl)methyl]-6-nitroaniline
CID 107351652
2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 107351418
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
2-[(2,6-dimethylpiperidin-1-yl)methyl]-6-nitroaniline
CID 107350725
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106321592
2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
CID 107351068

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ylmethyl)-6-nitroaniline?
The IUPAC name of 2-(azocan-1-ylmethyl)-6-nitroaniline (CID 107350754) is 2-(azocan-1-ylmethyl)-6-nitroaniline.
What is the SMILES notation for 2-(azocan-1-ylmethyl)-6-nitroaniline?
The canonical SMILES for 2-(azocan-1-ylmethyl)-6-nitroaniline is Nc1c(CN2CCCCCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(azocan-1-ylmethyl)-6-nitroaniline?
The InChIKey is IHDCQIBQXWDVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-14-12(7-6-8-13(14)17(18)19)11-16-9-4-2-1-3-5-10-16/h6-8H,1-5,9-11,15H2.
What are the key properties of 2-(azocan-1-ylmethyl)-6-nitroaniline?
2-(azocan-1-ylmethyl)-6-nitroaniline has a molecular weight of 263.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ylmethyl)-6-nitroaniline is sourced from PubChem (CID 107350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).