2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol

C15H24N2O4 — CID 79353177

IUPAC2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCC(C)(C)O)c1
InChIInChI=1S/C15H24N2O4/c1-11(2)16-10-12-5-6-13(17(19)20)14(9-12)21-8-7-15(3,4)18/h5-6,9,11,16,18H,7-8,10H2,1-4H3
InChIKeyKYGHNZAHTXGMOH-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.63
Rot. Bonds8

About 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol

2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol (PubChem CID 79353177) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
PubChem CID79353177
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
SMILESCC(C)NCc1ccc([N+](=O)[O-])c(OCCC(C)(C)O)c1
InChIInChI=1S/C15H24N2O4/c1-11(2)16-10-12-5-6-13(17(19)20)14(9-12)21-8-7-15(3,4)18/h5-6,9,11,16,18H,7-8,10H2,1-4H3
InChIKeyKYGHNZAHTXGMOH-UHFFFAOYSA-N
XLogP2.63
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.63
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

N-[(4-nitro-3-pentoxyphenyl)methyl]propan-2-amine
CID 62116061
N-[[3-(3-fluoropropoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 81106175
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 62116058
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
N-[(3-but-2-ynoxy-4-nitrophenyl)methyl]propan-2-amine
CID 62309723
1-[3-(3-methoxy-3-methylbutoxy)-4-nitrophenyl]-N-methylmethanamine
CID 103032761
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
N-[(3-cyclopentyloxy-4-nitrophenyl)methyl]propan-2-amine
CID 62116751
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084
3-(5-fluoro-2-nitrophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015946

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The IUPAC name of 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol (CID 79353177) is 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The canonical SMILES for 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol is CC(C)NCc1ccc([N+](=O)[O-])c(OCCC(C)(C)O)c1.
What is the InChIKey of 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The InChIKey is KYGHNZAHTXGMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-11(2)16-10-12-5-6-13(17(19)20)14(9-12)21-8-7-15(3,4)18/h5-6,9,11,16,18H,7-8,10H2,1-4H3.
What are the key properties of 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol has a molecular weight of 296.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 79353177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).