3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

C19H28BrCl2N3O — CID 119860620

IUPAC3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H26BrN3O.2ClH/c20-15-3-5-16(6-4-15)23-8-7-12(11-23)10-22-19(24)17-13-1-2-14(9-13)18(17)21;;/h3-6,12-14,17-18H,1-2,7-11,21H2,(H,22,24);2*1H
InChIKeyJPOBQDXTJWNXMY-UHFFFAOYSA-N
MW465.26 g/mol
LogP3.61
Rot. Bonds4

About 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride

3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (PubChem CID 119860620) has the molecular formula C19H28BrCl2N3O and a molecular weight of 465.26 g/mol. Its IUPAC name is 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
PubChem CID119860620
Molecular FormulaC19H28BrCl2N3O
Molecular Weight465.26 g/mol
Exact Mass463.08
IUPAC Name3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC1C2CCC(C2)C1C(=O)NCC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H26BrN3O.2ClH/c20-15-3-5-16(6-4-15)23-8-7-12(11-23)10-22-19(24)17-13-1-2-14(9-13)18(17)21;;/h3-6,12-14,17-18H,1-2,7-11,21H2,(H,22,24);2*1H
InChIKeyJPOBQDXTJWNXMY-UHFFFAOYSA-N
XLogP3.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119862615
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119870931
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119860652
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119860636
3-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119854673
2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 119860603
3-amino-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclohexane-1-carboxamide
CID 119862617
3-[[[1-(4-bromophenyl)pyrrolidin-3-yl]methylamino]methyl]benzoic acid
CID 122030579
3-amino-N-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119880522
N-[[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1H-imidazole-5-carboxamide
CID 95294595

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride (CID 119860620) is 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is Cl.Cl.NC1C2CCC(C2)C1C(=O)NCC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
The InChIKey is JPOBQDXTJWNXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O.2ClH/c20-15-3-5-16(6-4-15)23-8-7-12(11-23)10-22-19(24)17-13-1-2-14(9-13)18(17)21;;/h3-6,12-14,17-18H,1-2,7-11,21H2,(H,22,24);2*1H.
What are the key properties of 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride?
3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride has a molecular weight of 465.26 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 3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119860620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).