[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol

C12H15ClN2O3 — CID 115454769

IUPAC[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(CNCC2(CO)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-5-10(15(17)18)2-1-9(11)6-14-7-12(8-16)3-4-12/h1-2,5,14,16H,3-4,6-8H2
InChIKeyQDCUXYWJMQUJBX-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.11
Rot. Bonds6

About [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol

[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol (PubChem CID 115454769) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
PubChem CID115454769
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc(CNCC2(CO)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3/c13-11-5-10(15(17)18)2-1-9(11)6-14-7-12(8-16)3-4-12/h1-2,5,14,16H,3-4,6-8H2
InChIKeyQDCUXYWJMQUJBX-UHFFFAOYSA-N
XLogP2.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
2-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-nitrobenzenesulfonamide
CID 115455394
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386
2-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-nitrobenzamide
CID 115359343
3-chloro-4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzonitrile
CID 102664906
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
[1-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]cyclopropyl]methanol
CID 103721042
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534

Frequently Asked Questions

What is the IUPAC name of [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol (CID 115454769) is [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol is O=[N+]([O-])c1ccc(CNCC2(CO)CC2)c(Cl)c1.
What is the InChIKey of [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The InChIKey is QDCUXYWJMQUJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-11-5-10(15(17)18)2-1-9(11)6-14-7-12(8-16)3-4-12/h1-2,5,14,16H,3-4,6-8H2.
What are the key properties of [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol has a molecular weight of 270.72 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 115454769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).