3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide

C19H22BrN3O — CID 120612958

IUPAC3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide
SMILESNc1ccccc1CCC(=O)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H22BrN3O/c20-15-6-8-17(9-7-15)23-12-11-16(13-23)22-19(24)10-5-14-3-1-2-4-18(14)21/h1-4,6-9,16H,5,10-13,21H2,(H,22,24)
InChIKeyIGASWBNVSJIFMI-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.36
Rot. Bonds5

About 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide

3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide (PubChem CID 120612958) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide
PubChem CID120612958
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide
SMILESNc1ccccc1CCC(=O)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H22BrN3O/c20-15-6-8-17(9-7-15)23-12-11-16(13-23)22-19(24)10-5-14-3-1-2-4-18(14)21/h1-4,6-9,16H,5,10-13,21H2,(H,22,24)
InChIKeyIGASWBNVSJIFMI-UHFFFAOYSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.36
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

3-(2-aminophenyl)-N-(1-phenylpiperidin-4-yl)propanamide
CID 120612685
2-amino-N-[1-(4-bromophenyl)pyrrolidin-3-yl]acetamide
CID 119876264
3-(2-aminophenyl)-N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]propanamide
CID 120613181
3-(2-aminophenyl)-N-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]propanamide
CID 125118161
N-[1-(4-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119876236
3-(2-aminophenyl)-N-(1-cyclopropylsulfonylpiperidin-4-yl)propanamide
CID 120611650
3-(2-aminophenyl)-N-(1-pyrimidin-2-ylpiperidin-3-yl)propanamide;dihydrochloride
CID 120612580
3-(2-aminophenyl)-N-(1-cyclopropylpiperidin-4-yl)propanamide;dihydrochloride
CID 120612227
3-(2-aminophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 120612518
3-(2-aminophenyl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 120608479
3-(2-aminophenyl)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
CID 120612241
5-oxo-5-[(1-phenylpyrrolidin-3-yl)amino]pentanoic acid
CID 110482682

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide (CID 120612958) is 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide is Nc1ccccc1CCC(=O)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide?
The InChIKey is IGASWBNVSJIFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c20-15-6-8-17(9-7-15)23-12-11-16(13-23)22-19(24)10-5-14-3-1-2-4-18(14)21/h1-4,6-9,16H,5,10-13,21H2,(H,22,24).
What are the key properties of 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide?
3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 388.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[1-(4-bromophenyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 120612958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).