4-(azepan-1-ylmethyl)-2-nitroaniline

C13H19N3O2 — CID 62184254

IUPAC4-(azepan-1-ylmethyl)-2-nitroaniline
SMILESNc1ccc(CN2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c14-12-6-5-11(9-13(12)16(17)18)10-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10,14H2
InChIKeyPHZOOVNZWJNEQC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.55
Rot. Bonds3

About 4-(azepan-1-ylmethyl)-2-nitroaniline

4-(azepan-1-ylmethyl)-2-nitroaniline (PubChem CID 62184254) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-nitroaniline
PubChem CID62184254
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-(azepan-1-ylmethyl)-2-nitroaniline
SMILESNc1ccc(CN2CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c14-12-6-5-11(9-13(12)16(17)18)10-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10,14H2
InChIKeyPHZOOVNZWJNEQC-UHFFFAOYSA-N
XLogP2.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.55
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'}

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Related Compounds

1-[(4-amino-3-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114681747
4-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
CID 70128585
2-nitro-4-(pyrrolidin-1-ylmethyl)benzoyl chloride
CID 87306901
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334
2-amino-5-(piperidin-1-ylmethyl)benzonitrile
CID 123661716
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
(3S)-1-[(4-amino-3-nitrophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 174398302

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-nitroaniline?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-nitroaniline (CID 62184254) is 4-(azepan-1-ylmethyl)-2-nitroaniline.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-nitroaniline?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-nitroaniline is Nc1ccc(CN2CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-nitroaniline?
The InChIKey is PHZOOVNZWJNEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-12-6-5-11(9-13(12)16(17)18)10-15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10,14H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-nitroaniline?
4-(azepan-1-ylmethyl)-2-nitroaniline has a molecular weight of 249.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-nitroaniline is sourced from PubChem (CID 62184254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).