methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate

C16H24N2O2 — CID 115352542

IUPACmethyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
SMILESCCC(Nc1ccc(CN2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C16H24N2O2/c1-3-15(16(19)20-2)17-14-8-6-13(7-9-14)12-18-10-4-5-11-18/h6-9,15,17H,3-5,10-12H2,1-2H3
InChIKeyLUTXNCOUXIDQME-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate

methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate (PubChem CID 115352542) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
PubChem CID115352542
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
SMILESCCC(Nc1ccc(CN2CCCC2)cc1)C(=O)OC
InChIInChI=1S/C16H24N2O2/c1-3-15(16(19)20-2)17-14-8-6-13(7-9-14)12-18-10-4-5-11-18/h6-9,15,17H,3-5,10-12H2,1-2H3
InChIKeyLUTXNCOUXIDQME-UHFFFAOYSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-piperidin-1-ylethyl)anilino]butanamide
CID 56788823
methyl 2-[4-(sulfamoylmethyl)anilino]butanoate
CID 115352982
methyl 2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]butanoate
CID 119050461
2-amino-3-methoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 81082842
N-(5-methylheptan-3-yl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 43684561
methyl 2-[4-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 71405548
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
4-amino-N-[4-(azepan-1-ylmethyl)phenyl]-3-methoxybutanamide
CID 120596131
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
N-(1,1-difluoropropan-2-yl)-4-(pyrrolidin-1-ylmethyl)aniline
CID 102868409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate?
The IUPAC name of methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate (CID 115352542) is methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate.
What is the SMILES notation for methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate?
The canonical SMILES for methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate is CCC(Nc1ccc(CN2CCCC2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate?
The InChIKey is LUTXNCOUXIDQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-15(16(19)20-2)17-14-8-6-13(7-9-14)12-18-10-4-5-11-18/h6-9,15,17H,3-5,10-12H2,1-2H3.
What are the key properties of methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate?
methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate has a molecular weight of 276.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate is sourced from PubChem (CID 115352542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).