4-nitro-2-(propylaminomethyl)phenol

C10H14N2O3 — CID 62071273

IUPAC4-nitro-2-(propylaminomethyl)phenol
SMILESCCCNCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h3-4,6,11,13H,2,5,7H2,1H3
InChIKeyHCRMKGTXBNORLK-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.80
Rot. Bonds5

About 4-nitro-2-(propylaminomethyl)phenol

4-nitro-2-(propylaminomethyl)phenol (PubChem CID 62071273) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-nitro-2-(propylaminomethyl)phenol.

Molecular Properties

Compound Name4-nitro-2-(propylaminomethyl)phenol
PubChem CID62071273
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name4-nitro-2-(propylaminomethyl)phenol
SMILESCCCNCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C10H14N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h3-4,6,11,13H,2,5,7H2,1H3
InChIKeyHCRMKGTXBNORLK-UHFFFAOYSA-N
XLogP1.80
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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': '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

2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-[[[(3R)-2,2-dimethylpentan-3-yl]amino]methyl]-4-nitrophenol
CID 58581757
N-[(2-hydroxy-5-nitrophenyl)methyl]-2-propylsulfanylacetamide
CID 47051897
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
2-ethyl-4-nitrophenol;2-(hydroxymethyl)-4-nitrophenol;methane
CID 157342719

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(propylaminomethyl)phenol?
The IUPAC name of 4-nitro-2-(propylaminomethyl)phenol (CID 62071273) is 4-nitro-2-(propylaminomethyl)phenol.
What is the SMILES notation for 4-nitro-2-(propylaminomethyl)phenol?
The canonical SMILES for 4-nitro-2-(propylaminomethyl)phenol is CCCNCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 4-nitro-2-(propylaminomethyl)phenol?
The InChIKey is HCRMKGTXBNORLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-5-11-7-8-6-9(12(14)15)3-4-10(8)13/h3-4,6,11,13H,2,5,7H2,1H3.
What are the key properties of 4-nitro-2-(propylaminomethyl)phenol?
4-nitro-2-(propylaminomethyl)phenol has a molecular weight of 210.23 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(propylaminomethyl)phenol is sourced from PubChem (CID 62071273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).