2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate

C17H27N2O2+ — CID 167315168

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(N)c1C
InChIInChI=1S/C17H26N2O2/c1-11-5-6-14(15(18)12(11)2)16(20)21-17(3,4)13-7-9-19-10-8-13/h5-6,13,19H,7-10,18H2,1-4H3/p+1
InChIKeyPRYHDXMOMJZNNC-UHFFFAOYSA-O
MW291.41 g/mol
LogP1.79
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate (PubChem CID 167315168) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate
PubChem CID167315168
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(N)c1C
InChIInChI=1S/C17H26N2O2/c1-11-5-6-14(15(18)12(11)2)16(20)21-17(3,4)13-7-9-19-10-8-13/h5-6,13,19H,7-10,18H2,1-4H3/p+1
InChIKeyPRYHDXMOMJZNNC-UHFFFAOYSA-O
XLogP1.79
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate (CID 167315168) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate is Cc1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(N)c1C.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate?
The InChIKey is PRYHDXMOMJZNNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-11-5-6-14(15(18)12(11)2)16(20)21-17(3,4)13-7-9-19-10-8-13/h5-6,13,19H,7-10,18H2,1-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate has a molecular weight of 291.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-amino-3,4-dimethylbenzoate is sourced from PubChem (CID 167315168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).