2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one

C14H19N3O4 — CID 43137723

IUPAC2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CN)cc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O4/c1-10(14(18)16-6-2-3-7-16)21-13-5-4-11(9-15)8-12(13)17(19)20/h4-5,8,10H,2-3,6-7,9,15H2,1H3
InChIKeyCLKABFNZCMNOOX-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds5

About 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43137723) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43137723
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CN)cc1[N+](=O)[O-])C(=O)N1CCCC1
InChIInChI=1S/C14H19N3O4/c1-10(14(18)16-6-2-3-7-16)21-13-5-4-11(9-15)8-12(13)17(19)20/h4-5,8,10H,2-3,6-7,9,15H2,1H3
InChIKeyCLKABFNZCMNOOX-UHFFFAOYSA-N
XLogP1.44
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
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

(2R)-2-[5-(aminomethyl)-2-nitrophenoxy]-1-morpholin-4-ylpropan-1-one
CID 59924430
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
1-(3-aminopiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 119381749
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
1-morpholin-4-yl-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 42898646
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
CID 26564246
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 43137723) is 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1ccc(CN)cc1[N+](=O)[O-])C(=O)N1CCCC1.
What is the InChIKey of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CLKABFNZCMNOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(14(18)16-6-2-3-7-16)21-13-5-4-11(9-15)8-12(13)17(19)20/h4-5,8,10H,2-3,6-7,9,15H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 293.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43137723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).