3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride

C21H29Cl2N3O — CID 120612373

IUPAC3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H27N3O.2ClH/c22-20-9-2-1-8-19(20)10-11-21(25)23-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24;;/h1-2,5-9,14H,3-4,10-13,15-16,22H2,(H,23,25);2*1H
InChIKeyBUZYIDBRAOMAEM-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.96
Rot. Bonds7

About 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride (PubChem CID 120612373) has the molecular formula C21H29Cl2N3O and a molecular weight of 410.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
PubChem CID120612373
Molecular FormulaC21H29Cl2N3O
Molecular Weight410.39 g/mol
Exact Mass409.17
IUPAC Name3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)NCc1cccc(CN2CCCC2)c1
InChIInChI=1S/C21H27N3O.2ClH/c22-20-9-2-1-8-19(20)10-11-21(25)23-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24;;/h1-2,5-9,14H,3-4,10-13,15-16,22H2,(H,23,25);2*1H
InChIKeyBUZYIDBRAOMAEM-UHFFFAOYSA-N
XLogP3.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.96
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

2-(4-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119847246
3-(2-aminophenyl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 120609078
3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609991
3-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]propanamide
CID 107272767
3-(2-aminophenyl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 120612277
4,4,4-trifluoro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 91780010
3-(2-aminophenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 55097553
4-[[3-(2-aminophenyl)propanoylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 120613089
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 120613542
3-(2-aminophenyl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 107272754
(2S)-2-amino-N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-4-methylpentanamide
CID 119867379

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride (CID 120612373) is 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)NCc1cccc(CN2CCCC2)c1.
What is the InChIKey of 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride?
The InChIKey is BUZYIDBRAOMAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.2ClH/c22-20-9-2-1-8-19(20)10-11-21(25)23-15-17-6-5-7-18(14-17)16-24-12-3-4-13-24;;/h1-2,5-9,14H,3-4,10-13,15-16,22H2,(H,23,25);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride has a molecular weight of 410.39 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).