[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol

C12H15ClN2O3 — CID 79479604

IUPAC[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1cc(CNCC2(CO)CC2)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-9(5-11(10)15(17)18)6-14-7-12(8-16)3-4-12/h1-2,5,14,16H,3-4,6-8H2
InChIKeyCIKIIWGSKDFFGO-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.11
Rot. Bonds6

About [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol

[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol (PubChem CID 79479604) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
PubChem CID79479604
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1cc(CNCC2(CO)CC2)ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c13-10-2-1-9(5-11(10)15(17)18)6-14-7-12(8-16)3-4-12/h1-2,5,14,16H,3-4,6-8H2
InChIKeyCIKIIWGSKDFFGO-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-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532
2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750104
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454369
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596

Frequently Asked Questions

What is the IUPAC name of [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol (CID 79479604) is [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol is O=[N+]([O-])c1cc(CNCC2(CO)CC2)ccc1Cl.
What is the InChIKey of [1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
The InChIKey is CIKIIWGSKDFFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-2-1-9(5-11(10)15(17)18)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-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol?
[1-[[(4-chloro-3-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-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 79479604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).