N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride

C15H24BrCl2N3O — CID 119884373

IUPACN-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC1CCN(c2ccccc2Br)C1.Cl.Cl
InChIInChI=1S/C15H22BrN3O.2ClH/c1-17-9-4-7-15(20)18-12-8-10-19(11-12)14-6-3-2-5-13(14)16;;/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,18,20);2*1H
InChIKeyRJWOSNDVVIIFQF-UHFFFAOYSA-N
MW413.19 g/mol
LogP2.99
Rot. Bonds6

About N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride

N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride (PubChem CID 119884373) has the molecular formula C15H24BrCl2N3O and a molecular weight of 413.19 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
PubChem CID119884373
Molecular FormulaC15H24BrCl2N3O
Molecular Weight413.19 g/mol
Exact Mass411.05
IUPAC NameN-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
SMILESCNCCCC(=O)NC1CCN(c2ccccc2Br)C1.Cl.Cl
InChIInChI=1S/C15H22BrN3O.2ClH/c1-17-9-4-7-15(20)18-12-8-10-19(11-12)14-6-3-2-5-13(14)16;;/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,18,20);2*1H
InChIKeyRJWOSNDVVIIFQF-UHFFFAOYSA-N
XLogP2.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119876236
4-(methylamino)-N-(1-phenylpiperidin-3-yl)butanamide
CID 119888744
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119899338
1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 96523423
3-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methylbutanamide
CID 120503919
(2S)-2-amino-N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-methylpentanamide
CID 119884424
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944672
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119859796
N-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]furan-3-carboxamide
CID 95620420
2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004212
N-[(3S)-1-(2-bromophenyl)pyrrolidin-3-yl]pyridazine-4-carboxamide
CID 124573736

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The IUPAC name of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride (CID 119884373) is N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride.
What is the SMILES notation for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The canonical SMILES for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride is CNCCCC(=O)NC1CCN(c2ccccc2Br)C1.Cl.Cl.
What is the InChIKey of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
The InChIKey is RJWOSNDVVIIFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O.2ClH/c1-17-9-4-7-15(20)18-12-8-10-19(11-12)14-6-3-2-5-13(14)16;;/h2-3,5-6,12,17H,4,7-11H2,1H3,(H,18,20);2*1H.
What are the key properties of N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride?
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride has a molecular weight of 413.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride is sourced from PubChem (CID 119884373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).