methyl 2-[4-(propylaminomethyl)phenyl]propanoate

C14H21NO2 — CID 143449140

IUPACmethyl 2-[4-(propylaminomethyl)phenyl]propanoate
SMILESCCCNCc1ccc(C(C)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-4-9-15-10-12-5-7-13(8-6-12)11(2)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyNAGLIBCPLIUWIK-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.46
Rot. Bonds6

About methyl 2-[4-(propylaminomethyl)phenyl]propanoate

methyl 2-[4-(propylaminomethyl)phenyl]propanoate (PubChem CID 143449140) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[4-(propylaminomethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(propylaminomethyl)phenyl]propanoate
PubChem CID143449140
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[4-(propylaminomethyl)phenyl]propanoate
SMILESCCCNCc1ccc(C(C)C(=O)OC)cc1
InChIInChI=1S/C14H21NO2/c1-4-9-15-10-12-5-7-13(8-6-12)11(2)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyNAGLIBCPLIUWIK-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
[4-(propylaminomethyl)phenyl]methyl carbamate
CID 175323121
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
2-methyl-3-[4-(propylaminomethyl)phenoxy]propanamide
CID 43311872
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-aminophenyl)propanoate
CID 3016109
methyl 2-[4-(1-oxopropan-2-yl)phenyl]propanoate
CID 605628
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
methyl 2-(4-pentoxyphenyl)propanoate
CID 69403046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(propylaminomethyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(propylaminomethyl)phenyl]propanoate (CID 143449140) is methyl 2-[4-(propylaminomethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(propylaminomethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(propylaminomethyl)phenyl]propanoate is CCCNCc1ccc(C(C)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-(propylaminomethyl)phenyl]propanoate?
The InChIKey is NAGLIBCPLIUWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-9-15-10-12-5-7-13(8-6-12)11(2)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[4-(propylaminomethyl)phenyl]propanoate?
methyl 2-[4-(propylaminomethyl)phenyl]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(propylaminomethyl)phenyl]propanoate is sourced from PubChem (CID 143449140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).