2-[(3-hydroxypropylamino)methyl]-4-nitrophenol

C10H14N2O4 — CID 82679278

IUPAC2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCCCO)c1
InChIInChI=1S/C10H14N2O4/c13-5-1-4-11-7-8-6-9(12(15)16)2-3-10(8)14/h2-3,6,11,13-14H,1,4-5,7H2
InChIKeyCCRRJYVHMMWQGK-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.77
Rot. Bonds6

About 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol

2-[(3-hydroxypropylamino)methyl]-4-nitrophenol (PubChem CID 82679278) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
PubChem CID82679278
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCCCO)c1
InChIInChI=1S/C10H14N2O4/c13-5-1-4-11-7-8-6-9(12(15)16)2-3-10(8)14/h2-3,6,11,13-14H,1,4-5,7H2
InChIKeyCCRRJYVHMMWQGK-UHFFFAOYSA-N
XLogP0.77
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

4-nitro-2-(propylaminomethyl)phenol
CID 62071273
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[[[1-(2-hydroxyethyl)cyclohexyl]methylamino]methyl]-4-nitrophenol
CID 111974804
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-[2-[3-(2-aminoethylamino)propyl]-5-nitrophenyl]ethanol
CID 87779801
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol (CID 82679278) is 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNCCCO)c1.
What is the InChIKey of 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol?
The InChIKey is CCRRJYVHMMWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-5-1-4-11-7-8-6-9(12(15)16)2-3-10(8)14/h2-3,6,11,13-14H,1,4-5,7H2.
What are the key properties of 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol?
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol has a molecular weight of 226.23 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxypropylamino)methyl]-4-nitrophenol is sourced from PubChem (CID 82679278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).