2-[(1S)-1-aminopropyl]-6-nitroaniline

C9H13N3O2 — CID 55268839

IUPAC2-[(1S)-1-aminopropyl]-6-nitroaniline
SMILESCC[C@H](N)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C9H13N3O2/c1-2-7(10)6-4-3-5-8(9(6)11)12(13)14/h3-5,7H,2,10-11H2,1H3/t7-/m0/s1
InChIKeyIEEYADUSQCMHOJ-ZETCQYMHSA-N
MW195.22 g/mol
LogP1.59
Rot. Bonds3

About 2-[(1S)-1-aminopropyl]-6-nitroaniline

2-[(1S)-1-aminopropyl]-6-nitroaniline (PubChem CID 55268839) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(1S)-1-aminopropyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminopropyl]-6-nitroaniline
PubChem CID55268839
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-[(1S)-1-aminopropyl]-6-nitroaniline
SMILESCC[C@H](N)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C9H13N3O2/c1-2-7(10)6-4-3-5-8(9(6)11)12(13)14/h3-5,7H,2,10-11H2,1H3/t7-/m0/s1
InChIKeyIEEYADUSQCMHOJ-ZETCQYMHSA-N
XLogP1.59
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

(1S)-1-(7-nitro-1H-indol-3-yl)propan-1-amine
CID 104985014
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
(1R)-1-(4-fluoro-2-nitrophenyl)propan-1-amine
CID 131159061
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
CID 106987389
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 66516496
2-(1-aminopropyl)-6-fluoroaniline
CID 55282936
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
2-nitro-6-pentan-3-ylphenol
CID 528951
2-[[methyl(pentan-3-yl)amino]methyl]-6-nitroaniline
CID 107350885
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminopropyl]-6-nitroaniline?
The IUPAC name of 2-[(1S)-1-aminopropyl]-6-nitroaniline (CID 55268839) is 2-[(1S)-1-aminopropyl]-6-nitroaniline.
What is the SMILES notation for 2-[(1S)-1-aminopropyl]-6-nitroaniline?
The canonical SMILES for 2-[(1S)-1-aminopropyl]-6-nitroaniline is CC[C@H](N)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-[(1S)-1-aminopropyl]-6-nitroaniline?
The InChIKey is IEEYADUSQCMHOJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-7(10)6-4-3-5-8(9(6)11)12(13)14/h3-5,7H,2,10-11H2,1H3/t7-/m0/s1.
What are the key properties of 2-[(1S)-1-aminopropyl]-6-nitroaniline?
2-[(1S)-1-aminopropyl]-6-nitroaniline has a molecular weight of 195.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminopropyl]-6-nitroaniline is sourced from PubChem (CID 55268839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).