(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride

C17H28BrCl2N3O — CID 119860636

IUPAC(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCN(c2ccc(Br)cc2)C1.Cl.Cl
InChIInChI=1S/C17H26BrN3O.2ClH/c1-17(2,3)15(19)16(22)20-10-12-8-9-21(11-12)14-6-4-13(18)5-7-14;;/h4-7,12,15H,8-11,19H2,1-3H3,(H,20,22);2*1H/t12?,15-;;/m1../s1
InChIKeyUUPMGXMOLQISSG-SWEFTRPJSA-N
MW441.24 g/mol
LogP3.61
Rot. Bonds4

About (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride

(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride (PubChem CID 119860636) has the molecular formula C17H28BrCl2N3O and a molecular weight of 441.24 g/mol. Its IUPAC name is (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
PubChem CID119860636
Molecular FormulaC17H28BrCl2N3O
Molecular Weight441.24 g/mol
Exact Mass439.08
IUPAC Name(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCN(c2ccc(Br)cc2)C1.Cl.Cl
InChIInChI=1S/C17H26BrN3O.2ClH/c1-17(2,3)15(19)16(22)20-10-12-8-9-21(11-12)14-6-4-13(18)5-7-14;;/h4-7,12,15H,8-11,19H2,1-3H3,(H,20,22);2*1H/t12?,15-;;/m1../s1
InChIKeyUUPMGXMOLQISSG-SWEFTRPJSA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.24
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 119860603
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119860620
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 47445976
1-[1-(4-bromophenyl)pyrrolidin-3-yl]propan-2-amine
CID 83981718
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119860652
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 110640634
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
(2R)-2-amino-N-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119898744
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride (CID 119860636) is (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride is CC(C)(C)[C@H](N)C(=O)NCC1CCN(c2ccc(Br)cc2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
The InChIKey is UUPMGXMOLQISSG-SWEFTRPJSA-N. The full InChI is InChI=1S/C17H26BrN3O.2ClH/c1-17(2,3)15(19)16(22)20-10-12-8-9-21(11-12)14-6-4-13(18)5-7-14;;/h4-7,12,15H,8-11,19H2,1-3H3,(H,20,22);2*1H/t12?,15-;;/m1../s1.
What are the key properties of (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride?
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride has a molecular weight of 441.24 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride is sourced from PubChem (CID 119860636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).