2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid

C14H18N2O5 — CID 64667707

IUPAC2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNC2CC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-12(14(17)18)21-13-6-3-9(7-11(13)16(19)20)8-15-10-4-5-10/h3,6-7,10,12,15H,2,4-5,8H2,1H3,(H,17,18)
InChIKeyVRIQJCCDFSRFSB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.09
Rot. Bonds8

About 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid

2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid (PubChem CID 64667707) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
PubChem CID64667707
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
SMILESCCC(Oc1ccc(CNC2CC2)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-12(14(17)18)21-13-6-3-9(7-11(13)16(19)20)8-15-10-4-5-10/h3,6-7,10,12,15H,2,4-5,8H2,1H3,(H,17,18)
InChIKeyVRIQJCCDFSRFSB-UHFFFAOYSA-N
XLogP2.09
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
N-[(3-nitro-4-pentan-2-yloxyphenyl)methyl]cyclopropanamine
CID 107890727
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
1-[5-[(cyclopropylamino)methyl]-2-nitrophenoxy]butan-2-ol
CID 62116065
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
N-[[3-(2-ethylbutoxy)-4-nitrophenyl]methyl]cyclopropanamine
CID 82927303
1-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]-2-methylpropan-2-ol
CID 60882004
N-[[4-(3-ethoxypropoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 65176724
ethyl 2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
N-[[3-nitro-4-(2-propoxyethoxy)phenyl]methyl]cyclopropanamine
CID 106449734
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid?
The IUPAC name of 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid (CID 64667707) is 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid is CCC(Oc1ccc(CNC2CC2)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid?
The InChIKey is VRIQJCCDFSRFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-12(14(17)18)21-13-6-3-9(7-11(13)16(19)20)8-15-10-4-5-10/h3,6-7,10,12,15H,2,4-5,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid?
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid is sourced from PubChem (CID 64667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).