3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

C16H25N3O — CID 106026170

IUPAC3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(CC(=O)NCC1CCCN1C)c1ccc(N)cc1
InChIInChI=1S/C16H25N3O/c1-12(13-5-7-14(17)8-6-13)10-16(20)18-11-15-4-3-9-19(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20)
InChIKeyGOGDKFDNPNGNQN-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.97
Rot. Bonds5

About 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide

3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (PubChem CID 106026170) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
PubChem CID106026170
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
SMILESCC(CC(=O)NCC1CCCN1C)c1ccc(N)cc1
InChIInChI=1S/C16H25N3O/c1-12(13-5-7-14(17)8-6-13)10-16(20)18-11-15-4-3-9-19(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20)
InChIKeyGOGDKFDNPNGNQN-UHFFFAOYSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methylpyrrolidin-2-yl)methyl 3-(4-aminophenyl)butanoate
CID 70212986
3-(4-aminophenyl)-N-[(2-methylcyclopropyl)methyl]butanamide
CID 113463843
3-(4-aminophenyl)-N-(2-piperidin-1-ylethyl)butanamide
CID 104502480
3-(4-aminophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 104502977
3-(4-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107218054
3-(4-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 104502338
(3S)-3-(aminomethyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]hexanamide
CID 106026147
3-(4-aminophenyl)-N-(1-cyclopropylpyrrolidin-3-yl)butanamide
CID 104502509
3-(4-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]butanamide
CID 104502586
3-(4-aminophenyl)-N-[(1R)-1-cyclohexylethyl]butanamide
CID 104502868
3-(4-aminophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]butanamide
CID 107221628
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide (CID 106026170) is 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is CC(CC(=O)NCC1CCCN1C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
The InChIKey is GOGDKFDNPNGNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(13-5-7-14(17)8-6-13)10-16(20)18-11-15-4-3-9-19(15)2/h5-8,12,15H,3-4,9-11,17H2,1-2H3,(H,18,20).
What are the key properties of 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide?
3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide has a molecular weight of 275.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide is sourced from PubChem (CID 106026170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).