2-[(cyclopropylmethylamino)methyl]-4-nitrophenol

C11H14N2O3 — CID 115602981

IUPAC2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2CC2)c1
InChIInChI=1S/C11H14N2O3/c14-11-4-3-10(13(15)16)5-9(11)7-12-6-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2
InChIKeyPXPNOXRJHFJOSN-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.80
Rot. Bonds5

About 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol

2-[(cyclopropylmethylamino)methyl]-4-nitrophenol (PubChem CID 115602981) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
PubChem CID115602981
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2CC2)c1
InChIInChI=1S/C11H14N2O3/c14-11-4-3-10(13(15)16)5-9(11)7-12-6-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2
InChIKeyPXPNOXRJHFJOSN-UHFFFAOYSA-N
XLogP1.80
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
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

4-nitro-2-(propylaminomethyl)phenol
CID 62071273
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
N-[(2-chloro-5-nitrophenyl)methyl]-1-(thian-4-yl)methanamine
CID 115625936
2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
CID 115614594
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
4-nitro-2-(piperidin-4-ylmethyl)phenol
CID 117344886
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921

Frequently Asked Questions

What is the IUPAC name of 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol (CID 115602981) is 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNCC2CC2)c1.
What is the InChIKey of 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol?
The InChIKey is PXPNOXRJHFJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-11-4-3-10(13(15)16)5-9(11)7-12-6-8-1-2-8/h3-5,8,12,14H,1-2,6-7H2.
What are the key properties of 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol?
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol has a molecular weight of 222.24 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 2-[(cyclopropylmethylamino)methyl]-4-nitrophenol is sourced from PubChem (CID 115602981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).