2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

C14H20N2O5 — CID 64668126

IUPAC2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cc(CNC(C)C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-12(14(17)18)21-13-7-10(8-15-9(2)3)5-6-11(13)16(19)20/h5-7,9,12,15H,4,8H2,1-3H3,(H,17,18)
InChIKeyWQMXNCUYKHKHRO-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.33
Rot. Bonds8

About 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid

2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (PubChem CID 64668126) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
PubChem CID64668126
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cc(CNC(C)C)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-12(14(17)18)21-13-7-10(8-15-9(2)3)5-6-11(13)16(19)20/h5-7,9,12,15H,4,8H2,1-3H3,(H,17,18)
InChIKeyWQMXNCUYKHKHRO-UHFFFAOYSA-N
XLogP2.33
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.33
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'}

Analyze 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
2-[4-[(cyclopropylamino)methyl]-2-nitrophenoxy]butanoic acid
CID 64667707
2-[3-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64669301
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 79353177
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid (CID 64668126) is 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is CCC(Oc1cc(CNC(C)C)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
The InChIKey is WQMXNCUYKHKHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-12(14(17)18)21-13-7-10(8-15-9(2)3)5-6-11(13)16(19)20/h5-7,9,12,15H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid?
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 64668126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).