1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine

C10H13ClN2O3 — CID 19042144

IUPAC1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine
SMILESCONC(c1cccc(Cl)c1)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-7(13(14)15)10(12-16-2)8-4-3-5-9(11)6-8/h3-7,10,12H,1-2H3
InChIKeyOIFQOJQETBSSNU-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.20
Rot. Bonds5

About 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine

1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine (PubChem CID 19042144) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine
PubChem CID19042144
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine
SMILESCONC(c1cccc(Cl)c1)C(C)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-7(13(14)15)10(12-16-2)8-4-3-5-9(11)6-8/h3-7,10,12H,1-2H3
InChIKeyOIFQOJQETBSSNU-UHFFFAOYSA-N
XLogP2.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-(3-chlorophenyl)ethanamine
CID 2507697
1-(3-Chlorophenyl)ethan-1-amine
CID 5006170
(S)-1-(3-chlorophenyl)ethanamine
CID 2507691
(R)-1-(3-Chlorophenyl)propan-1-amine
CID 25755127
(alphaS)-3-Chloro-alpha-ethylbenzenemethanamine
CID 25755129
(1R)-1-(3-chlorophenyl)ethan-1-amine hydrochloride
CID 45072353
(1S)-1-(3-chlorophenyl)ethan-1-amine hydrochloride
CID 45072354
N-methoxy-2-nitro-1-phenylethanamine
CID 21939698
1-Chloro-4-(1-nitroethyl)benzene
CID 23118950
1-Chloro-3-(nitromethyl)benzene
CID 23423885
N-[1-(4-chlorophenyl)ethyl]-hydroxylamine
CID 55269441
1-(4-chlorophenyl)-N-methoxypropan-2-amine
CID 5135042

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine (CID 19042144) is 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine is CONC(c1cccc(Cl)c1)C(C)[N+](=O)[O-].
What is the InChIKey of 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine?
The InChIKey is OIFQOJQETBSSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-7(13(14)15)10(12-16-2)8-4-3-5-9(11)6-8/h3-7,10,12H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine?
1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine has a molecular weight of 244.68 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-methoxy-2-nitropropan-1-amine is sourced from PubChem (CID 19042144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).