2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride

C11H15ClN2O3 — CID 115614594

IUPAC2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
SMILESCC1CC1NCc1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C11H14N2O3.ClH/c1-7-4-10(7)12-6-8-5-9(13(15)16)2-3-11(8)14;/h2-3,5,7,10,12,14H,4,6H2,1H3;1H
InChIKeyDSVCYCLYNJNEHW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.22
Rot. Bonds4

About 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride

2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride (PubChem CID 115614594) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
PubChem CID115614594
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride
SMILESCC1CC1NCc1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C11H14N2O3.ClH/c1-7-4-10(7)12-6-8-5-9(13(15)16)2-3-11(8)14;/h2-3,5,7,10,12,14H,4,6H2,1H3;1H
InChIKeyDSVCYCLYNJNEHW-UHFFFAOYSA-N
XLogP2.22
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.22
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-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994852
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-(2-hydroxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 10038657
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
N-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
2-(aminomethyl)-4-nitrophenol
CID 2115073
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride (CID 115614594) is 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride is CC1CC1NCc1cc([N+](=O)[O-])ccc1O.Cl.
What is the InChIKey of 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride?
The InChIKey is DSVCYCLYNJNEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c1-7-4-10(7)12-6-8-5-9(13(15)16)2-3-11(8)14;/h2-3,5,7,10,12,14H,4,6H2,1H3;1H.
What are the key properties of 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride?
2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride has a molecular weight of 258.70 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylcyclopropyl)amino]methyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 115614594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).