4-nitro-2-[(propan-2-ylamino)methyl]phenol

C10H14N2O3 — CID 42801427

IUPAC4-nitro-2-[(propan-2-ylamino)methyl]phenol
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O3/c1-7(2)11-6-8-5-9(12(14)15)3-4-10(8)13/h3-5,7,11,13H,6H2,1-2H3
InChIKeyIFYXBFADWFBLNW-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.80
Rot. Bonds4

About 4-nitro-2-[(propan-2-ylamino)methyl]phenol

4-nitro-2-[(propan-2-ylamino)methyl]phenol (PubChem CID 42801427) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-nitro-2-[(propan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-nitro-2-[(propan-2-ylamino)methyl]phenol
PubChem CID42801427
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-nitro-2-[(propan-2-ylamino)methyl]phenol
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O3/c1-7(2)11-6-8-5-9(12(14)15)3-4-10(8)13/h3-5,7,11,13H,6H2,1-2H3
InChIKeyIFYXBFADWFBLNW-UHFFFAOYSA-N
XLogP1.80
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
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
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(propan-2-ylamino)methyl]phenol?
The IUPAC name of 4-nitro-2-[(propan-2-ylamino)methyl]phenol (CID 42801427) is 4-nitro-2-[(propan-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-nitro-2-[(propan-2-ylamino)methyl]phenol?
The canonical SMILES for 4-nitro-2-[(propan-2-ylamino)methyl]phenol is CC(C)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-nitro-2-[(propan-2-ylamino)methyl]phenol?
The InChIKey is IFYXBFADWFBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-7(2)11-6-8-5-9(12(14)15)3-4-10(8)13/h3-5,7,11,13H,6H2,1-2H3.
What are the key properties of 4-nitro-2-[(propan-2-ylamino)methyl]phenol?
4-nitro-2-[(propan-2-ylamino)methyl]phenol has a molecular weight of 210.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(propan-2-ylamino)methyl]phenol is sourced from PubChem (CID 42801427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).