[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate

C20H33N3O2 — CID 174785777

IUPAC[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)c1cc(C2CCN(OC(=O)C(C)(C)C)CC2)c(CN)cc1N
InChIInChI=1S/C20H33N3O2/c1-13(2)16-11-17(15(12-21)10-18(16)22)14-6-8-23(9-7-14)25-19(24)20(3,4)5/h10-11,13-14H,6-9,12,21-22H2,1-5H3
InChIKeyIFLQHPYYJRSECN-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.53
Rot. Bonds4

About [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174785777) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174785777
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)c1cc(C2CCN(OC(=O)C(C)(C)C)CC2)c(CN)cc1N
InChIInChI=1S/C20H33N3O2/c1-13(2)16-11-17(15(12-21)10-18(16)22)14-6-8-23(9-7-14)25-19(24)20(3,4)5/h10-11,13-14H,6-9,12,21-22H2,1-5H3
InChIKeyIFLQHPYYJRSECN-UHFFFAOYSA-N
XLogP3.53
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174785777) is [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)c1cc(C2CCN(OC(=O)C(C)(C)C)CC2)c(CN)cc1N.
What is the InChIKey of [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IFLQHPYYJRSECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-13(2)16-11-17(15(12-21)10-18(16)22)14-6-8-23(9-7-14)25-19(24)20(3,4)5/h10-11,13-14H,6-9,12,21-22H2,1-5H3.
What are the key properties of [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 347.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-2-(aminomethyl)-5-propan-2-ylphenyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174785777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).