propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate

C17H24N2O2 — CID 82358792

IUPACpropyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2CCC=CC2CN)c1
InChIInChI=1S/C17H24N2O2/c1-2-10-21-17(20)15-7-5-6-14(11-15)13-19-9-4-3-8-16(19)12-18/h3,5-8,11,16H,2,4,9-10,12-13,18H2,1H3
InChIKeyRYRVVDHHTPVCGC-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.34
Rot. Bonds6

About propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate

propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate (PubChem CID 82358792) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
PubChem CID82358792
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namepropyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2CCC=CC2CN)c1
InChIInChI=1S/C17H24N2O2/c1-2-10-21-17(20)15-7-5-6-14(11-15)13-19-9-4-3-8-16(19)12-18/h3,5-8,11,16H,2,4,9-10,12-13,18H2,1H3
InChIKeyRYRVVDHHTPVCGC-UHFFFAOYSA-N
XLogP2.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358789
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
propyl 3-(methoxymethyl)benzoate
CID 78846700
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
propyl 3-acetylbenzoate
CID 153251461
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
hexyl 3-(aminomethyl)benzoate
CID 61302496
propyl 3-[[3-(isoquinolin-5-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 153051649
trimethyl-[2-(3-propylbenzoyl)oxyethyl]azanium
CID 134383316
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227
propyl 3-piperazin-1-ylbenzoate
CID 175170803

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The IUPAC name of propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate (CID 82358792) is propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The canonical SMILES for propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate is CCCOC(=O)c1cccc(CN2CCC=CC2CN)c1.
What is the InChIKey of propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
The InChIKey is RYRVVDHHTPVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-10-21-17(20)15-7-5-6-14(11-15)13-19-9-4-3-8-16(19)12-18/h3,5-8,11,16H,2,4,9-10,12-13,18H2,1H3.
What are the key properties of propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate?
propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate has a molecular weight of 288.39 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 82358792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).