5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide

C19H22BrN3O — CID 120645355

IUPAC5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C19H22BrN3O/c1-13-5-6-16(21)10-18(13)19(24)22-11-14-7-8-23(12-14)17-4-2-3-15(20)9-17/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24)
InChIKeyDCJVONWTZYMWDI-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.60
Rot. Bonds4

About 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide

5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide (PubChem CID 120645355) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
PubChem CID120645355
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
SMILESCc1ccc(N)cc1C(=O)NCC1CCN(c2cccc(Br)c2)C1
InChIInChI=1S/C19H22BrN3O/c1-13-5-6-16(21)10-18(13)19(24)22-11-14-7-8-23(12-14)17-4-2-3-15(20)9-17/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24)
InChIKeyDCJVONWTZYMWDI-UHFFFAOYSA-N
XLogP3.60
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide
CID 120645819
2-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640445
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 138997330
5-amino-N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylbenzamide;dihydrochloride
CID 120647736
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(3-methylbutan-2-yl)urea
CID 60583748
5-amino-2-methyl-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]benzamide;dihydrochloride
CID 120645543
5-amino-N-(cyclobutylmethyl)-2-methylbenzamide;hydrochloride
CID 120622474
2-methyl-5-morpholin-4-ylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55652342
ethyl (3R)-3-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 97100239
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
1-[[(3R)-1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535572

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide?
The IUPAC name of 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide (CID 120645355) is 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide?
The canonical SMILES for 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide is Cc1ccc(N)cc1C(=O)NCC1CCN(c2cccc(Br)c2)C1.
What is the InChIKey of 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide?
The InChIKey is DCJVONWTZYMWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-13-5-6-16(21)10-18(13)19(24)22-11-14-7-8-23(12-14)17-4-2-3-15(20)9-17/h2-6,9-10,14H,7-8,11-12,21H2,1H3,(H,22,24).
What are the key properties of 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide?
5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide has a molecular weight of 388.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 120645355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).