1-chloro-2-(4-nitrophenyl)ethanamine

C8H9ClN2O2 — CID 70573232

IUPAC1-chloro-2-(4-nitrophenyl)ethanamine
SMILESNC(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9ClN2O2/c9-8(10)5-6-1-3-7(4-2-6)11(12)13/h1-4,8H,5,10H2
InChIKeyMFLGLJGHXIJJCG-UHFFFAOYSA-N
MW200.63 g/mol
LogP1.66
Rot. Bonds3

About 1-chloro-2-(4-nitrophenyl)ethanamine

1-chloro-2-(4-nitrophenyl)ethanamine (PubChem CID 70573232) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 1-chloro-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-chloro-2-(4-nitrophenyl)ethanamine
PubChem CID70573232
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name1-chloro-2-(4-nitrophenyl)ethanamine
SMILESNC(Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9ClN2O2/c9-8(10)5-6-1-3-7(4-2-6)11(12)13/h1-4,8H,5,10H2
InChIKeyMFLGLJGHXIJJCG-UHFFFAOYSA-N
XLogP1.66
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
3-amino-4-(4-nitrophenyl)butanenitrile
CID 168957812
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
CID 152755042
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(2S)-1-N-(2-aminoethyl)-3-(4-nitrophenyl)propane-1,2-diamine;trihydrochloride
CID 67434643
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-nitrophenyl)ethanamine?
The IUPAC name of 1-chloro-2-(4-nitrophenyl)ethanamine (CID 70573232) is 1-chloro-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 1-chloro-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for 1-chloro-2-(4-nitrophenyl)ethanamine is NC(Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-chloro-2-(4-nitrophenyl)ethanamine?
The InChIKey is MFLGLJGHXIJJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-8(10)5-6-1-3-7(4-2-6)11(12)13/h1-4,8H,5,10H2.
What are the key properties of 1-chloro-2-(4-nitrophenyl)ethanamine?
1-chloro-2-(4-nitrophenyl)ethanamine has a molecular weight of 200.63 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 70573232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).