1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol

C14H22N2O4 — CID 60889202

IUPAC1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc([N+](=O)[O-])cc1CNC(C)C
InChIInChI=1S/C14H22N2O4/c1-4-13(17)9-20-14-6-5-12(16(18)19)7-11(14)8-15-10(2)3/h5-7,10,13,15,17H,4,8-9H2,1-3H3
InChIKeyACOKQQNNSVJMMB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds8

About 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol

1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol (PubChem CID 60889202) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
PubChem CID60889202
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
SMILESCCC(O)COc1ccc([N+](=O)[O-])cc1CNC(C)C
InChIInChI=1S/C14H22N2O4/c1-4-13(17)9-20-14-6-5-12(16(18)19)7-11(14)8-15-10(2)3/h5-7,10,13,15,17H,4,8-9H2,1-3H3
InChIKeyACOKQQNNSVJMMB-UHFFFAOYSA-N
XLogP2.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
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-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
(2S)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487700
(2R)-1-(5-nitro-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487699

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The IUPAC name of 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol (CID 60889202) is 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol.
What is the SMILES notation for 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The canonical SMILES for 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol is CCC(O)COc1ccc([N+](=O)[O-])cc1CNC(C)C.
What is the InChIKey of 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
The InChIKey is ACOKQQNNSVJMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-13(17)9-20-14-6-5-12(16(18)19)7-11(14)8-15-10(2)3/h5-7,10,13,15,17H,4,8-9H2,1-3H3.
What are the key properties of 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol?
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol has a molecular weight of 282.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol is sourced from PubChem (CID 60889202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).