4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid

C13H18N2O5 — CID 58584006

IUPAC4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
SMILESCc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C13H18N2O5/c1-8-6-10(9(2)14)11(15(18)19)7-12(8)20-5-3-4-13(16)17/h6-7,9H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyRXCWNPSYJIAPAM-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.17
Rot. Bonds7

About 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid

4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid (PubChem CID 58584006) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
PubChem CID58584006
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
SMILESCc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)O
InChIInChI=1S/C13H18N2O5/c1-8-6-10(9(2)14)11(15(18)19)7-12(8)20-5-3-4-13(16)17/h6-7,9H,3-5,14H2,1-2H3,(H,16,17)
InChIKeyRXCWNPSYJIAPAM-UHFFFAOYSA-N
XLogP2.17
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid?
The IUPAC name of 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid (CID 58584006) is 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid is Cc1cc(C(C)N)c([N+](=O)[O-])cc1OCCCC(=O)O.
What is the InChIKey of 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid?
The InChIKey is RXCWNPSYJIAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8-6-10(9(2)14)11(15(18)19)7-12(8)20-5-3-4-13(16)17/h6-7,9H,3-5,14H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid?
4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid is sourced from PubChem (CID 58584006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).