butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate

C14H24N2O2 — CID 66402177

IUPACbutyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1cccc1CNCCC
InChIInChI=1S/C14H24N2O2/c1-3-5-10-18-14(17)12-16-9-6-7-13(16)11-15-8-4-2/h6-7,9,15H,3-5,8,10-12H2,1-2H3
InChIKeyLWCAJSSSKBWOSU-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.33
Rot. Bonds9

About butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate

butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate (PubChem CID 66402177) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate
PubChem CID66402177
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namebutyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate
SMILESCCCCOC(=O)Cn1cccc1CNCCC
InChIInChI=1S/C14H24N2O2/c1-3-5-10-18-14(17)12-16-9-6-7-13(16)11-15-8-4-2/h6-7,9,15H,3-5,8,10-12H2,1-2H3
InChIKeyLWCAJSSSKBWOSU-UHFFFAOYSA-N
XLogP2.33
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-pentan-3-yl-2-[2-(propylaminomethyl)pyrrol-1-yl]acetamide
CID 66402553
N-pentan-2-yl-2-[2-(propylaminomethyl)pyrrol-1-yl]acetamide
CID 66401184
N-cyclopropyl-2-[2-(propylaminomethyl)pyrrol-1-yl]acetamide
CID 66401192
3-[2-(propylaminomethyl)pyrrol-1-yl]propan-1-ol
CID 66401970
N-[[1-(methoxymethyl)pyrrol-2-yl]methyl]propan-1-amine
CID 66403728
methyl 2-(2-pentylpyrrol-1-yl)acetate
CID 71346530
N-[[1-[2-(3-methoxypropoxy)ethyl]pyrrol-2-yl]methyl]propan-1-amine
CID 103181721
2-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]-N,N-dimethylacetamide
CID 66402644
N-[(1-decylpyrrol-2-yl)methyl]ethanamine
CID 66402163
N-[(1-propylpyrrol-2-yl)methyl]pentan-1-amine
CID 66411473
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propylpropanamide
CID 66443625
2-[2-[(2-methylpropylamino)methyl]pyrrol-1-yl]-N-propylacetamide
CID 66401260

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate?
The IUPAC name of butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate (CID 66402177) is butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate.
What is the SMILES notation for butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate?
The canonical SMILES for butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate is CCCCOC(=O)Cn1cccc1CNCCC.
What is the InChIKey of butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate?
The InChIKey is LWCAJSSSKBWOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-3-5-10-18-14(17)12-16-9-6-7-13(16)11-15-8-4-2/h6-7,9,15H,3-5,8,10-12H2,1-2H3.
What are the key properties of butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate?
butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate has a molecular weight of 252.36 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate is sourced from PubChem (CID 66402177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).