N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine

C13H15ClN2O3 — CID 60882380

IUPACN-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
SMILESC=C(Cl)COc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9(14)8-19-13-5-2-10(6-12(13)16(17)18)7-15-11-3-4-11/h2,5-6,11,15H,1,3-4,7-8H2
InChIKeyGNWGXFMIFQQYGK-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.98
Rot. Bonds7

About N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine

N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine (PubChem CID 60882380) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
PubChem CID60882380
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC NameN-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
SMILESC=C(Cl)COc1ccc(CNC2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O3/c1-9(14)8-19-13-5-2-10(6-12(13)16(17)18)7-15-11-3-4-11/h2,5-6,11,15H,1,3-4,7-8H2
InChIKeyGNWGXFMIFQQYGK-UHFFFAOYSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.98
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-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
N-[[3-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 60882949
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727
N-[[3-(cyclopropylmethoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 62114665
4-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-1-ol
CID 62114489
N-[[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882373

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine (CID 60882380) is N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine is C=C(Cl)COc1ccc(CNC2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine?
The InChIKey is GNWGXFMIFQQYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-9(14)8-19-13-5-2-10(6-12(13)16(17)18)7-15-11-3-4-11/h2,5-6,11,15H,1,3-4,7-8H2.
What are the key properties of N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine?
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine has a molecular weight of 282.73 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine is sourced from PubChem (CID 60882380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).