2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol

C13H18N2O4 — CID 60881807

IUPAC2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
SMILESCNCc1ccc(OC2CCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-14-8-9-5-6-12(10(7-9)15(17)18)19-13-4-2-3-11(13)16/h5-7,11,13-14,16H,2-4,8H2,1H3
InChIKeyIDEPBMXRAKDKSH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.61
Rot. Bonds5

About 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol

2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol (PubChem CID 60881807) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
PubChem CID60881807
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
SMILESCNCc1ccc(OC2CCCC2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O4/c1-14-8-9-5-6-12(10(7-9)15(17)18)19-13-4-2-3-11(13)16/h5-7,11,13-14,16H,2-4,8H2,1H3
InChIKeyIDEPBMXRAKDKSH-UHFFFAOYSA-N
XLogP1.61
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
1-(3-cyclohexyloxy-4-nitrophenyl)-N-methylmethanamine
CID 62115686
trans-(1R,2R)-2-[2-nitro-4-(trifluoromethyl)phenoxy]cyclopentan-1-ol
CID 102735560
2-(4-methoxy-3-nitrophenoxy)cyclopentan-1-ol
CID 103202112
2-(4,5-dichloro-2-nitrophenoxy)cyclopentan-1-ol
CID 107501246
N-cyclopropyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 62625757
trans-(1S,2S)-2-(2,4-dimethyl-5-nitrophenoxy)cyclopentan-1-ol
CID 114088176
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
4-[2-(aminomethyl)cyclopentyl]oxy-N-methyl-3-nitrobenzamide
CID 82993104

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol?
The IUPAC name of 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol (CID 60881807) is 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol.
What is the SMILES notation for 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol?
The canonical SMILES for 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol is CNCc1ccc(OC2CCCC2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol?
The InChIKey is IDEPBMXRAKDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-8-9-5-6-12(10(7-9)15(17)18)19-13-4-2-3-11(13)16/h5-7,11,13-14,16H,2-4,8H2,1H3.
What are the key properties of 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol?
2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol has a molecular weight of 266.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol is sourced from PubChem (CID 60881807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).