1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine

C11H15ClN2O3 — CID 55161803

IUPAC1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
SMILESCNC(COC)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-13-10(7-17-2)5-8-3-4-9(12)6-11(8)14(15)16/h3-4,6,10,13H,5,7H2,1-2H3
InChIKeyGCHJRCJVHVWSBT-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.03
Rot. Bonds6

About 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine

1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine (PubChem CID 55161803) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
PubChem CID55161803
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
SMILESCNC(COC)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-13-10(7-17-2)5-8-3-4-9(12)6-11(8)14(15)16/h3-4,6,10,13H,5,7H2,1-2H3
InChIKeyGCHJRCJVHVWSBT-UHFFFAOYSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.03
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

1-(4-iodo-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66079975
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
1-(2-iodo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 66093309
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797699

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine (CID 55161803) is 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine is CNC(COC)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine?
The InChIKey is GCHJRCJVHVWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-13-10(7-17-2)5-8-3-4-9(12)6-11(8)14(15)16/h3-4,6,10,13H,5,7H2,1-2H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine?
1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine has a molecular weight of 258.70 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine is sourced from PubChem (CID 55161803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).