1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine

C16H22N2O3 — CID 10334410

IUPAC1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-3-5-16(6-4-15)21-12-14-7-9-17(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
InChIKeyXNJAGXCZRUPRKN-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.10
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine

1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine (PubChem CID 10334410) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine
PubChem CID10334410
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIInChI=1S/C16H22N2O3/c19-18(20)15-3-5-16(6-4-15)21-12-14-7-9-17(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2
InChIKeyXNJAGXCZRUPRKN-UHFFFAOYSA-N
XLogP3.10
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine?
The IUPAC name of 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine (CID 10334410) is 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine is O=[N+]([O-])c1ccc(OCC2CCN(CC3CC3)CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine?
The InChIKey is XNJAGXCZRUPRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-18(20)15-3-5-16(6-4-15)21-12-14-7-9-17(10-8-14)11-13-1-2-13/h3-6,13-14H,1-2,7-12H2.
What are the key properties of 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine?
1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine has a molecular weight of 290.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-[(4-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 10334410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).